From eb51524b9194b112ff66fc4eba2ffba886013dd2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 16 Oct 2020 17:34:32 +0200 Subject: [PATCH] Fix transition types --- .../data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat | 8 ++++---- .../abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++++---- .../carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat | 8 ++++---- .../data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat | 8 ++++---- static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat | 8 ++++---- .../abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat | 8 ++++---- .../abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat | 8 ++++---- .../abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat | 8 ++++---- .../abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat | 8 ++++---- .../abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat | 8 ++++---- .../abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat | 8 ++++---- static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 8 ++++---- .../abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat | 8 ++++---- .../data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat | 8 ++++---- .../abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat | 6 +++--- .../data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat | 6 +++--- .../data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat | 8 ++++---- .../data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat | 8 ++++---- .../data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- .../data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat | 8 ++++---- .../abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat | 8 ++++---- static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/carbon_monoxide_exp.dat | 8 ++++---- .../data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- .../abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat | 4 ++-- .../abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat | 4 ++-- .../data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat | 4 ++-- .../carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- .../carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- .../carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat | 8 ++++---- static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/ccl2_CC3_6-31+G(d).dat | 8 ++++---- static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat | 8 ++++---- static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat | 8 ++++---- static/data/abs/ccl2_CCSDT_6-31+G(d).dat | 8 ++++---- static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ccl2_TBE(Full)_CBS.dat | 8 ++++---- static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/cf2_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_FCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/cf2_TBE_aug-cc-pVTZ.dat | 4 ++-- .../abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++------ .../data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat | 12 ++++++------ .../data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat | 12 ++++++------ .../data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat | 12 ++++++------ .../data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat | 6 +++--- .../abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat | 6 +++--- .../data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat | 12 ++++++------ .../data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat | 12 ++++++------ .../data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat | 6 +++--- .../data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat | 12 ++++++------ .../difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 12 ++++++------ ...difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 12 ++++++------ ...difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++------ .../difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 12 ++++++------ .../abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat | 12 ++++++------ .../data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat | 12 ++++++------ static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat | 4 ++-- static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- .../abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 4 ++-- static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat | 4 ++-- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- .../data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 4 ++-- .../data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 4 ++-- .../data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat | 4 ++-- static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_exp.dat | 4 ++-- .../data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- .../abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat | 4 ++-- .../abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- .../formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CC2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pV5Z.dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_CCSDTQP_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/hcp_CCSDT_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_FCI_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_FCI_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_TBE(Full)_CBS.dat | 8 ++++---- static/data/abs/hcp_TBE_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_TBE(Full)_CBS.dat | 2 +- static/data/abs/hpo_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_TBE(Full)_CBS.dat | 2 +- static/data/abs/hps_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE(Full)_CBS.dat | 2 +- static/data/abs/hsif_TBE_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- .../abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat | 2 +- .../abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- .../data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat | 2 +- .../data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat | 2 +- .../data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat | 2 +- .../abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat | 2 +- .../data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/silylidene_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat | 4 ++-- static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/silylidene_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat | 4 ++-- 452 files changed, 1026 insertions(+), 1026 deletions(-) diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index ebf59b4e..e7ded0b4 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat index ca26be36..be01191b 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat index e1d550d5..ae85e13e 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.79 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat index 99d45a5f..17d6c243 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.79 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index f91cdec4..8380a583 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat index 74d7b153..de2b1e90 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index a7a68265..baec4128 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat index e62919f5..018ebf34 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index acd94a6c..eacd8fd0 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.85 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.42 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.57 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index b60a73f2..13b9291f 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.64 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.91 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.47 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.64 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 522ab808..2cc6f5aa 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.74 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.35 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index b052ba3a..e6300942 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 183880b0..82b3826f 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.34 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.34 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index 67c4d340..85ff12f5 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.89 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index bd0b9b4e..bbf63368 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.74 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index eb1a7c83..03349525 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 12b4527c..06c74fe0 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat index e0810373..44e2f144 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat index 66614cae..da49aaf6 100644 --- a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat index 4d2dee06..edd74d18 100644 --- a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index ddd6a7f8..78708b4d 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index e74295ac..bb2bba77 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.02 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.55 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index 7c8f7f5f..bb9c2e86 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 21724d10..27ff066a 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.85 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.85 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index bf6e1828..bcef7c41 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.93 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index 2e59e32d..743d5d47 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index a19868c5..0dfb3bd2 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.86 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.57 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.86 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.36 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 86adf746..1d90b5da 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.77 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.77 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index c26ca1dd..47e8e106 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 83689719..2529b8d5 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.54 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.74 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 2dbd7305..41302c10 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.22 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.96 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 24d3c7e0..517ff786 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.71 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.06 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 5f74808c..818d0b5f 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat index 66118ffb..5c7f3ae1 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat index 195fa61f..7953a2d9 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.70 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.70 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat index a4b5d8a7..1bd37584 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index a89c6624..02f6f539 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.14 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.00 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat index a23bec9e..90b82326 100644 --- a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.168 false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.106 false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.80 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.42 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.55 92.4 0.106 false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat index a00bbc86..493d5f03 100644 --- a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.106 false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 92.4 0.106 false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 7723f963..09877897 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.78 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.40 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.4 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat index 4f8945e1..d621744c 100644 --- a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.22 _ _ false - 1 1 A_1 1 3 A_2 _ 6.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.91 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 44e34ac7..67a8bba1 100644 --- a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.27 _ _ false - 1 1 A_1 1 3 A_2 _ 6.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat index ceeded62..324078ff 100644 --- a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.32 _ _ false - 1 1 A_1 1 3 A_2 _ 7.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat index 3d17d028..f88a7f47 100644 --- a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.47 _ _ false - 1 1 A_1 1 3 A_2 _ 7.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 08361d82..21e09d40 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.28 _ _ false - 1 1 A_1 1 3 A_2 _ 7.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 38b13af8..c3dda20d 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.29 _ _ false - 1 1 A_1 1 3 A_2 _ 7.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat index 91c5e0e1..cb1ddfb9 100644 --- a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.33 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat index b7b09cc2..77993441 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat index d3caa65a..93ef4058 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.34 _ _ false - 1 1 A_1 1 3 A_2 _ 7.05 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat index a022e73f..a60a35f7 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat index 0e6b899b..6e090274 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index cf4d7eb1..69800f78 100644 --- a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat index e4bcddbc..19c1cddb 100644 --- a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat index c55b7559..c2ac3225 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.30 _ _ false - 1 1 A_1 1 3 A_2 _ 7.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat index 26e5e12d..efc14fc1 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.02 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.02 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat index f8b33bdb..15e0b62b 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.28 _ _ false - 1 1 A_1 1 3 A_2 _ 7.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat index be66f984..4d1fa329 100644 --- a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.36 _ _ false - 1 1 A_1 1 3 A_2 _ 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.03 _ _ false diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat index 86bb1a3b..0b9ed9e6 100644 --- a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.38 _ _ false - 1 1 A_1 1 3 A_2 _ 7.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 2b62bac3..727fbf13 100644 --- a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.39 _ _ false - 1 1 A_1 1 3 A_2 _ 7.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat index d096fadc..48a64fa2 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.30 _ _ false - 1 1 A_1 1 3 A_2 _ 7.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat index 3be9326f..0042a05b 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.32 _ _ false - 1 1 A_1 1 3 A_2 _ 7.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 9067af74..167ccca0 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.47 _ _ false - 1 1 A_1 1 3 A_2 _ 7.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.21 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index a0116db9..4c4450e9 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.04 _ _ false - 1 1 A_1 1 3 A_2 _ 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 2f53b33c..5200e70d 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.27 _ _ false - 1 1 A_1 1 3 A_2 _ 7.05 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5144cb7f..2fa883c3 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.48 _ _ false - 1 1 A_1 1 3 A_2 _ 7.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 9d5dbf6c..e2b2ccca 100644 --- a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.07 _ _ false - 1 1 A_1 1 3 A_2 _ 6.82 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ false diff --git a/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat index 7012b8bf..7610ce6e 100644 --- a/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat +++ b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 _ _ false - 1 1 A_1 1 3 A_2 _ 7.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat index d1d9d7f6..cd1fe529 100644 --- a/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 7.31 91.1 _ false - 1 1 A_1 1 3 A_2 _ 7.06 97.8 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.31 91.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.06 97.8 _ false diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index f694be83..206f7493 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.46 _ _ false - 1 1 A_1 1 1 A_2 _ 4.12 _ _ false - 1 1 A_1 1 3 B_1 _ 0.98 _ _ false - 1 1 A_1 1 3 A_2 _ 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.05 _ _ false diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index faa41a5c..c65d4f45 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.44 _ _ false - 1 1 A_1 1 1 A_2 _ 4.44 _ _ false - 1 1 A_1 1 3 B_1 _ 0.95 _ _ false - 1 1 A_1 1 3 A_2 _ 4.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index bb3c7686..4ad9f967 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.41 _ _ false - 1 1 A_1 1 1 A_2 _ 4.76 _ _ false - 1 1 A_1 1 3 B_1 _ 0.91 _ _ false - 1 1 A_1 1 3 A_2 _ 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.62 _ _ false diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index 9867ee0d..baa85e45 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.58 _ _ false - 1 1 A_1 1 1 A_2 _ 4.27 _ _ false - 1 1 A_1 1 3 B_1 _ 1.15 _ _ false - 1 1 A_1 1 3 A_2 _ 4.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 810f0762..26da177c 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.57 _ _ false - 1 1 A_1 1 1 A_2 _ 4.33 _ _ false - 1 1 A_1 1 3 B_1 _ 1.19 _ _ false - 1 1 A_1 1 3 A_2 _ 4.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index db7ea52d..e2981ef6 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.57 _ _ false - 1 1 A_1 1 1 A_2 _ 4.34 _ _ false - 1 1 A_1 1 3 B_1 _ 1.19 _ _ false - 1 1 A_1 1 3 A_2 _ 4.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index f2ced784..40af2878 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.59 _ _ false - 1 1 A_1 1 1 A_2 _ 4.36 _ _ false - 1 1 A_1 1 3 B_1 _ 1.21 _ _ false - 1 1 A_1 1 3 A_2 _ 4.29 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index 691f93ee..96210a88 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.71 _ _ false - 1 1 A_1 1 1 A_2 _ 4.46 _ _ false - 1 1 A_1 1 3 B_1 _ 1.10 _ _ false - 1 1 A_1 1 3 A_2 _ 4.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index c4bf32ad..c7c58802 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.59 _ _ false - 1 1 A_1 1 1 A_2 _ 4.36 _ _ false - 1 1 A_1 1 3 B_1 _ 1.21 _ _ false - 1 1 A_1 1 3 A_2 _ 4.29 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index e0d478bc..572c16a0 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.69 _ _ false - 1 1 A_1 1 1 A_2 _ 4.40 _ _ false - 1 1 A_1 1 3 B_1 _ 1.20 _ _ false - 1 1 A_1 1 3 A_2 _ 4.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index 56e105dc..662bfd8c 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.60 _ _ false - 1 1 A_1 1 1 A_2 _ 4.37 _ _ false - 1 1 A_1 1 3 B_1 _ 1.21 _ _ false - 1 1 A_1 1 3 A_2 _ 4.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.30 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index 0e517139..d7ae031b 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.61 _ 0.002 false - 1 1 A_1 1 1 A_2 _ 4.35 _ _ false - 1 1 A_1 1 3 B_1 _ 1.20 _ _ false - 1 1 A_1 1 3 A_2 _ 4.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ 0.002 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 43c1503c..d0d6bf75 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.59 _ _ false - 1 1 A_1 1 1 A_2 _ 4.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index b06c75f1..489a9606 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.61 _ _ false - 1 1 A_1 1 1 A_2 _ 4.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index b89d4cba..65b1094f 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.70 _ _ false - 1 1 A_1 1 1 A_2 _ 4.47 _ _ false - 1 1 A_1 1 3 B_1 _ 1.11 _ _ false - 1 1 A_1 1 3 A_2 _ 4.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.42 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index 156d8041..9b086840 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.70 _ _ false - 1 1 A_1 1 1 A_2 _ 4.44 _ _ false - 1 1 A_1 1 3 B_1 _ 1.09 _ _ false - 1 1 A_1 1 3 A_2 _ 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.38 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index 3dea8514..3ac6821d 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.69 _ _ false - 1 1 A_1 1 1 A_2 _ 4.39 _ _ false - 1 1 A_1 1 3 B_1 _ 1.19 _ _ false - 1 1 A_1 1 3 A_2 _ 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index 9b8cf97f..58f63976 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.60 _ _ false - 1 1 A_1 1 1 A_2 _ 4.33 _ _ false - 1 1 A_1 1 3 B_1 _ 1.19 _ _ false - 1 1 A_1 1 3 A_2 _ 4.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index c2a78982..f1efa95f 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.61 _ _ false - 1 1 A_1 1 1 A_2 _ 4.57 _ _ false - 1 1 A_1 1 3 B_1 _ 1.11 _ _ false - 1 1 A_1 1 3 A_2 _ 4.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.45 _ _ false diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index 688ccfe3..b8c8f5ea 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.59 _ _ false - 1 1 A_1 1 1 A_2 _ 4.20 _ _ false - 1 1 A_1 1 3 B_1 _ 1.09 _ _ false - 1 1 A_1 1 3 A_2 _ 4.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.24 _ _ false diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index 5ade2927..eb36a181 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.36 _ _ false - 1 1 A_1 1 1 A_2 _ 4.27 _ _ false - 1 1 A_1 1 3 B_1 _ 0.84 _ _ false - 1 1 A_1 1 3 A_2 _ 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.17 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index 42b0b999..fb0d5f3b 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.68 _ _ false - 1 1 A_1 1 1 A_2 _ 4.46 _ _ false - 1 1 A_1 1 3 B_1 _ 1.22 _ _ false - 1 1 A_1 1 3 A_2 _ 4.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.68 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat index 544352ba..44c534c1 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_1 _ 1.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index cdd36207..ce10df9b 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.64 _ _ false - 1 1 A_1 1 1 A_2 _ 4.50 _ _ false - 1 1 A_1 1 3 B_1 _ 1.23 _ _ false - 1 1 A_1 1 3 A_2 _ 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index bfb6382b..37d765ac 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.44 _ _ false - 1 1 A_1 1 1 A_2 _ 4.29 _ _ false - 1 1 A_1 1 3 B_1 _ 1.06 _ _ false - 1 1 A_1 1 3 A_2 _ 4.29 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index cba3d98e..8cab9423 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.58 _ _ false - 1 1 A_1 1 1 A_2 _ 4.50 _ _ false - 1 1 A_1 1 3 B_1 _ 1.16 _ _ false - 1 1 A_1 1 3 A_2 _ 4.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 428195a6..68dbd813 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.67 _ _ false - 1 1 A_1 1 1 A_2 _ 4.61 _ _ false - 1 1 A_1 1 3 B_1 _ 1.27 _ _ false - 1 1 A_1 1 3 A_2 _ 4.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index e9c0074a..360bc8b8 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.35 _ _ false - 1 1 A_1 1 1 A_2 _ 4.33 _ _ false - 1 1 A_1 1 3 A_2 _ 4.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.23 _ _ false diff --git a/static/data/abs/ccl2_TBE(Full)_CBS.dat b/static/data/abs/ccl2_TBE(Full)_CBS.dat index d45822c6..c4066a17 100644 --- a/static/data/abs/ccl2_TBE(Full)_CBS.dat +++ b/static/data/abs/ccl2_TBE(Full)_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.57 _ _ false - 1 1 A_1 1 1 A_2 _ 4.41 _ _ false - 1 1 A_1 1 3 B_1 _ 1.23 _ _ false - 1 1 A_1 1 3 A_2 _ 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.32 _ _ false diff --git a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index ac2e807d..28df4700 100644 --- a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 2.59 93.7 _ false - 1 1 A_1 1 1 A_2 _ 4.40 88.3 _ false - 1 1 A_1 1 3 B_1 _ 1.22 98.6 _ false - 1 1 A_1 1 3 A_2 _ 4.31 96.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 93.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 88.3 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 96.1 _ false diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index bda4e5fa..2b8bea83 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.54 _ _ false diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index 7ab19249..555b1662 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 39b54687..333f3db6 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.86 _ _ false - 1 1 A_1 1 3 B_1 _ 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index ce2085c9..1dbca8c5 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.09 _ _ false - 1 1 A_1 1 3 B_1 _ 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index 16787b37..a03e15dc 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.02 _ _ false - 1 1 A_1 1 3 B_1 _ 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index d4d91ded..fec747d5 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.02 _ _ false - 1 1 A_1 1 3 B_1 _ 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat index 15e98330..c9b99fcb 100644 --- a/static/data/abs/cf2_CC3_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.18 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat index f915a16a..1a78a540 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.05 _ _ false - 1 1 A_1 1 3 B_1 _ 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat index 4f682496..31255611 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.12 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat index 83b9e84c..3e15684b 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.06 _ _ false - 1 1 A_1 1 3 B_1 _ 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat index f543aa93..333aba02 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.07 _ 0.034 false - 1 1 A_1 1 3 B_1 _ 2.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.76 _ _ false diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index d9725fac..14e3dbde 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ _ false diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index aa892251..0949b409 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat index e3142bd5..8549e88e 100644 --- a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.18 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat index c721a917..aeb112d3 100644 --- a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.11 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat index 9b096984..f0da737b 100644 --- a/static/data/abs/cf2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.18 _ _ false - 1 1 A_1 1 3 B_1 _ 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat index 19224a5e..88056468 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.11 _ _ false - 1 1 A_1 1 3 B_1 _ 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat index f5a67733..ca767882 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.06 _ _ false - 1 1 A_1 1 3 B_1 _ 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index f0562c91..49cbc3ed 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.09 _ _ false - 1 1 A_1 1 3 B_1 _ 2.69 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 27805ec2..5b9f82f7 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.06 _ _ false - 1 1 A_1 1 3 B_1 _ 2.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.63 _ _ false diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index 9bb99648..ea0de476 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat index 9c37cb92..f90e3b7b 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.12 _ _ false - 1 1 A_1 1 3 B_1 _ 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat index a15628e3..75461cf9 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.09 _ _ false - 1 1 A_1 1 3 B_1 _ 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index fe5e9df8..afd3a53b 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.13 _ _ false - 1 1 A_1 1 3 B_1 _ 2.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.79 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 95d37d8b..57061b89 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.89 _ _ false - 1 1 A_1 1 3 B_1 _ 2.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 3d6f68f4..9ec668d4 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.05 _ _ false - 1 1 A_1 1 3 B_1 _ 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.74 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8604897e..acdf4157 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.15 _ _ false - 1 1 A_1 1 3 B_1 _ 2.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.84 _ _ false diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index 0d36c33f..cf89afba 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false diff --git a/static/data/abs/cf2_TBE(Full)_CBS.dat b/static/data/abs/cf2_TBE(Full)_CBS.dat index 911b79bd..25f5f158 100644 --- a/static/data/abs/cf2_TBE(Full)_CBS.dat +++ b/static/data/abs/cf2_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.07 _ _ false - 1 1 A_1 1 3 B_1 _ 2.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false diff --git a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat index 85d1e498..323f49cb 100644 --- a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 5.09 94.7 _ false - 1 1 A_1 1 3 B_1 _ 2.77 99.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 94.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 99.1 _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat index 828b1981..06eeffa4 100644 --- a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 _ _ false - 1 1 A_1 1 1 A_2 _ 7.19 _ _ false - 1 1 A_1 1 1 B_2 _ 8.42 _ _ false - 1 1 A_1 1 3 B_1 _ 3.01 _ _ false - 1 1 A_1 1 3 B_2 _ 5.72 _ _ false - 1 1 A_1 2 3 B_1 _ 5.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat index 59fd220f..31e87b6b 100644 --- a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.63 _ _ false - 1 1 A_1 1 1 A_2 _ 6.95 _ _ false - 1 1 A_1 1 1 B_2 _ 8.46 _ _ false - 1 1 A_1 1 3 B_1 _ 2.89 _ _ false - 1 1 A_1 1 3 B_2 _ 5.38 _ _ false - 1 1 A_1 2 3 B_1 _ 5.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat index 03514135..162b709c 100644 --- a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.52 _ _ false - 1 1 A_1 1 1 A_2 _ 6.70 _ _ false - 1 1 A_1 1 1 B_2 _ 8.50 _ _ false - 1 1 A_1 1 3 B_1 _ 2.77 _ _ false - 1 1 A_1 1 3 B_2 _ 5.04 _ _ false - 1 1 A_1 2 3 B_1 _ 5.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat index 22318349..9a539021 100644 --- a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 _ _ false - 1 1 A_1 1 1 A_2 _ 7.19 _ _ false - 1 1 A_1 1 1 B_2 _ 8.29 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.77 _ _ false - 1 1 A_1 2 3 B_1 _ 5.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat index 1893f7cd..80abf11a 100644 --- a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.83 _ _ false - 1 1 A_1 1 1 A_2 _ 7.13 _ _ false - 1 1 A_1 1 1 B_2 _ 8.51 _ _ false - 1 1 A_1 1 3 B_1 _ 3.09 _ _ false - 1 1 A_1 1 3 B_2 _ 5.48 _ _ false - 1 1 A_1 2 3 B_1 _ 5.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat index c28751a3..7985983a 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.80 _ _ false - 1 1 A_1 1 1 A_2 _ 7.11 _ _ false - 1 1 A_1 1 1 B_2 _ 8.45 _ _ false - 1 1 A_1 1 3 B_1 _ 3.06 _ _ false - 1 1 A_1 1 3 B_2 _ 5.47 _ _ false - 1 1 A_1 2 3 B_1 _ 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat index a4c51897..ef1f55a5 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.73 _ _ false - 1 1 A_1 1 1 A_2 _ 7.00 _ _ false - 1 1 A_1 1 1 B_2 _ 8.52 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.47 _ _ false - 1 1 A_1 2 3 B_1 _ 5.82 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat index 4ddbf51f..9bb732f7 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 _ 0.002 false - 1 1 A_1 1 1 B_2 _ 8.50 _ 0.026 false - 1 1 A_1 1 1 A_2 _ 7.02 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.45 _ _ false - 1 1 A_1 2 3 B_1 _ 5.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ 0.002 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ 0.026 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat index 16c1253a..010f0151 100644 --- a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.76 _ _ false - 1 1 A_1 1 1 A_2 _ 7.05 _ _ false - 1 1 A_1 1 1 B_2 _ 8.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat index 707b1e5c..bf3c51a5 100644 --- a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.75 _ _ false - 1 1 A_1 1 1 A_2 _ 7.02 _ _ false - 1 1 A_1 1 1 B_2 _ 8.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat index 3d63862a..60f2b3de 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.83 _ _ false - 1 1 A_1 1 1 A_2 _ 7.11 _ _ false - 1 1 A_1 1 1 B_2 _ 8.52 _ _ false - 1 1 A_1 1 3 B_1 _ 3.09 _ _ false - 1 1 A_1 1 3 B_2 _ 5.48 _ _ false - 1 1 A_1 2 3 B_1 _ 5.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat index fdcc4d1f..9f59ebf5 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.80 _ _ false - 1 1 A_1 1 1 A_2 _ 7.08 _ _ false - 1 1 A_1 1 1 B_2 _ 8.46 _ _ false - 1 1 A_1 1 3 B_1 _ 3.06 _ _ false - 1 1 A_1 1 3 B_2 _ 5.46 _ _ false - 1 1 A_1 2 3 B_1 _ 5.82 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat index c21927e6..f3677684 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 _ _ false - 1 1 A_1 1 1 A_2 _ 7.00 _ _ false - 1 1 A_1 1 1 B_2 _ 8.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat index a1aa58de..e6c74bbd 100644 --- a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.83 _ _ false - 1 1 A_1 1 1 A_2 _ 7.10 _ _ false - 1 1 A_1 1 1 B_2 _ 8.69 _ _ false - 1 1 A_1 1 3 B_1 _ 3.07 _ _ false - 1 1 A_1 1 3 B_2 _ 5.40 _ _ false - 1 1 A_1 2 3 B_1 _ 5.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat index fb3a9602..9c4c12f0 100644 --- a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.89 _ _ false - 1 1 A_1 1 1 A_2 _ 7.46 _ _ false - 1 1 A_1 1 1 B_2 _ 8.53 _ _ false - 1 1 A_1 1 3 B_1 _ 3.17 _ _ false - 1 1 A_1 1 3 B_2 _ 5.89 _ _ false - 1 1 A_1 2 3 B_1 _ 6.13 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat index 33a0ee5e..93dae177 100644 --- a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.94 _ _ false - 1 1 A_1 1 1 A_2 _ 7.24 _ _ false - 1 1 A_1 1 1 B_2 _ 8.90 _ _ false - 1 1 A_1 1 3 B_1 _ 3.17 _ _ false - 1 1 A_1 1 3 B_2 _ 5.97 _ _ false - 1 1 A_1 2 3 B_1 _ 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat index dbddf057..e14931b3 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.90 _ _ false - 1 1 A_1 1 1 A_2 _ 7.25 _ _ false - 1 1 A_1 1 1 B_2 _ 8.65 _ _ false - 1 1 A_1 1 3 B_1 _ 3.23 _ _ false - 1 1 A_1 1 3 B_2 _ 5.63 _ _ false - 1 1 A_1 2 3 B_1 _ 6.13 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index dd9dd80f..2ec502b5 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.77 _ _ false - 1 1 A_1 1 1 A_2 _ 7.10 _ _ false - 1 1 A_1 1 1 B_2 _ 8.77 _ _ false - 1 1 A_1 1 3 B_1 _ 3.14 _ _ false - 1 1 A_1 1 3 B_2 _ 5.41 _ _ false - 1 1 A_1 2 3 B_1 _ 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index bd1cf1ac..3372a8ca 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.97 _ _ false - 1 1 A_1 1 1 A_2 _ 7.29 _ _ false - 1 1 A_1 1 1 B_2 _ 8.95 _ _ false - 1 1 A_1 1 3 B_1 _ 3.32 _ _ false - 1 1 A_1 1 3 B_2 _ 5.53 _ _ false - 1 1 A_1 2 3 B_1 _ 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b47d50fd..0d5c6879 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.97 _ _ false - 1 1 A_1 1 1 A_2 _ 7.28 _ _ false - 1 1 A_1 1 1 B_2 _ 8.82 _ _ false - 1 1 A_1 1 3 B_1 _ 3.33 _ _ false - 1 1 A_1 1 3 B_2 _ 5.55 _ _ false - 1 1 A_1 2 3 B_1 _ 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat index db254ca7..b723e0e9 100644 --- a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.56 _ _ false - 1 1 A_1 1 3 B_1 _ 2.91 _ _ false - 1 1 A_1 2 3 B_1 _ 5.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat index 1e3ddc2f..199a765e 100644 --- a/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat +++ b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.73 _ _ false - 1 1 A_1 1 1 A_2 _ 6.98 _ _ false - 1 1 A_1 1 1 B_2 _ 8.54 _ _ false - 1 1 A_1 1 3 B_1 _ 3.03 _ _ false - 1 1 A_1 1 3 B_2 _ 5.46 _ _ false - 1 1 A_1 2 3 B_1 _ 5.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat index abc18ed8..c8004a48 100644 --- a/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.74 93.1 _ false - 1 1 A_1 1 1 A_2 _ 7.00 91.4 _ false - 1 1 A_1 1 1 B_2 _ 8.52 93.3 _ false - 1 1 A_1 1 3 B_1 _ 3.03 98.2 _ false - 1 1 A_1 1 3 B_2 _ 5.44 98.9 _ false - 1 1 A_1 2 3 B_1 _ 5.80 98.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 91.4 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 93.3 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 98.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 98.4 _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index aa50470e..d56fd3a1 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index 49a04161..61550f2a 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat index 704d949e..aef3b4d6 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index fb793ce8..d371e540 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 08871cde..73e3f2ac 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index da46f5c3..c313c3e5 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index fcfea64b..401c1d84 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat index 5f1a6d3a..49e03b85 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index b4f8a3cd..5223e6e5 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.08 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index f93bef89..9675c8b0 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 1090d14a..d577ed8d 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.92 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.30 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index 19429789..ebe275f7 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index 0c9d05a0..e2d912fa 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index 6abbfcc3..ede2ce06 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.85 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index af89582a..99a62f9a 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 812775f1..bf6fcd6c 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 7432d529..2735a3f9 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index f02a84ea..d40c0a04 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat index 8e6947e6..ca1a66a5 100644 --- a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat index cdcd0150..c85fab9f 100644 --- a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index 609e2ac6..a5a0679d 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.52 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index e91da60a..c2a64c06 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index a0b5787c..2d5ab17a 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index 57a487f1..9185a4ab 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.79 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index 2f40f8d9..4e228175 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index 813d6417..a321dbfd 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.09 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index a785db5b..cce60c05 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 33df116f..64218e4a 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.59 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index 19f754be..cf415b16 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -13,7 +13,7 @@ 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 66ec7b1f..752f8dab 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.14 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 02d963f5..e1de74fc 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.67 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 341f0f1e..021d6f1c 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.52 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index 06a12f85..dfc14512 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.99 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat index 4ee79932..14845831 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat index 5a74fd3c..6ca4da6a 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.1 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.7 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat index 4f227666..15d6ce68 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index 590b740c..8ecf30cc 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.73 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat index d4f41d71..4b9050e1 100644 --- a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat +++ b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.73 82.9 0.458 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.95 92.8 0.296 false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 87.4 0.000 false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false diff --git a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 17e240fa..57651447 100644 --- a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 82.9 0.458 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 87.4 0.000 false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index ffc87509..251985a2 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -11,9 +11,9 @@ 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.78 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.10 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index 4c4c9d9c..c6f587df 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.91 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 1f51c337..1b812c69 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.92 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index fc9e158a..9cc77207 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.93 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index 1607b8c3..1a22477c 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.14 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 3626bcee..ae0a0462 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 57430dc2..3370a150 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.98 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat index 90385dc5..405e738f 100644 --- a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat index 285babf3..e2110afb 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.64 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat index d7c24570..a0abaf71 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat index 2dc4adc6..028b61e8 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index bf73fffc..1c4450ea 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ 0.001 false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ 0.001 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index d866c47c..5a262777 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index a6981fa2..54a59d35 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat index cee572a6..4df0aba7 100644 --- a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat index c8641aa1..0343bd4f 100644 --- a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.06 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat index 36d84f18..2c413c18 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat index 061a2e8d..af09e25c 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index 4aada505..def65c63 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.02 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index 21ef2026..b976b859 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 4875aa53..dae9fee2 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat index 55d90547..252a67b9 100644 --- a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 7cbbf2eb..630a9107 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.17 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2605d383..8a1598b7 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.78 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 73b2b618..523585ae 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index ebc12781..f13eb356 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.19 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat index d57c2e4c..5ab75e72 100644 --- a/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 74e80580..2af8638d 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.88 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/formylfluoride_TBE(Full)_CBS.dat b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat index 4082cc0b..52df7387 100644 --- a/static/data/abs/formylfluoride_TBE(Full)_CBS.dat +++ b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat index c41972e0..3fec94b4 100644 --- a/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 91.2 _ false - 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.73 97.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.96 91.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.73 97.9 _ false diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 0d865817..7220b188 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.69 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.69 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index 3e405c83..1df6c45d 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.70 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.00 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.40 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.09 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index 89b5e111..38133c83 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.37 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 4.66 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.10 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 3.79 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index 677c75eb..f1dbf54d 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.41 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.73 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.43 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index c5be365a..8d7e2041 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.09 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index 9019619e..f9f2ad21 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.11 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index b5bbc383..fc565d5d 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.11 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat index 1c2c5bc2..ed7430e3 100644 --- a/static/data/abs/hcp_CC3_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.40 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat index d84359e9..7d5875fc 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat index aaab5078..e33bc374 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.35 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat index fe364069..e8cedf45 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 993ef665..4d181779 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index 1aefa7bd..282cb12c 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.16 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index cf6f1d84..5cb2294a 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.14 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat index d723cb0f..0b8b7cfa 100644 --- a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat index 9bf7d6eb..fca42ca2 100644 --- a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat index d2515bd9..58239ffa 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.32 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat index 8b7d0465..5db8de82 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat index 98d410dd..509eac75 100644 --- a/static/data/abs/hcp_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat index ac9fbeb0..dad74b0e 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.05 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat index fd8acf0f..586919b6 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index 726ef31f..0a8e6e5a 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.87 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.16 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.36 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.17 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index 27fd5542..c718b501 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.40 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.74 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.44 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index 0284a5c7..748ba371 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.55 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.23 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat index 065fbb0f..a7eeed01 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.32 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat index 8c8bc00b..dbc95c12 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 2a2ec48a..e75eab89 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.50 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 4e25b9f4..b738e95e 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.91 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.30 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c2f6e7ba..992349d9 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.23 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.37 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.47 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index c1dbdbc9..717448c7 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.29 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.38 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.52 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index 8df5ff45..7b683662 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.90 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.22 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.41 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/hcp_TBE(Full)_CBS.dat b/static/data/abs/hcp_TBE(Full)_CBS.dat index 29be4697..ec2dc099 100644 --- a/static/data/abs/hcp_TBE(Full)_CBS.dat +++ b/static/data/abs/hcp_TBE(Full)_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat index ad26686c..b5723edb 100644 --- a/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 94.9 _ false - 1 1 \Sigma^+ 1 1 \Delta _ 5.15 94.0 _ false - 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 98.9 _ false - 1 1 \Sigma^+ 1 3 \Delta _ 4.22 98.8 _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 94.9 _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 98.9 _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.8 _ false diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index 53fb8865..9ff3d664 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index d4a2393e..2f55f1a4 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index abeedb49..8f7697af 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 0936ef07..2ade038f 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index b15b5a60..f7845540 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index f04856e5..73da2b12 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index ac1927ba..8e7a5195 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat index 69c6e4eb..ba6fbf6b 100644 --- a/static/data/abs/hpo_CC3_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat index f9e59f5e..615fa92d 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat index 94dee9c4..fcdc14ea 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat index 803172a5..7320fbdb 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat index 6710f69d..d02e1a5a 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ 0.003 false diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index 7f23e832..a105e18f 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index ab7aac37..2256a3f1 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat index 6f6fcdbe..907726d9 100644 --- a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat index bd12f45a..2bbd5ea6 100644 --- a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat index e8840941..d083d59f 100644 --- a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat index 48c5e75a..3e9d3d2a 100644 --- a/static/data/abs/hpo_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat index ad930a3d..3bde4f7a 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat index 8682057f..29f9e3be 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index cde21b9b..01417fc3 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index 3e52400b..87fd02e9 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index a5f22fac..6c86a564 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat index cbb96bfc..9ea8111a 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat index 2f66c614..37d8f928 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 1804cfb6..44dfa7f1 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.62 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 119d7450..e71c286b 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 74e477ba..04cf9888 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 798038d4..6787fe0b 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index 709b4e2a..c5c151e6 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/hpo_TBE(Full)_CBS.dat b/static/data/abs/hpo_TBE(Full)_CBS.dat index a16ab160..e69a0824 100644 --- a/static/data/abs/hpo_TBE(Full)_CBS.dat +++ b/static/data/abs/hpo_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat index d2abe931..58a9926d 100644 --- a/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 90.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.47 90.9 _ false diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index a1352d90..d5a8ce26 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index 1e97e616..0b84493a 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.51 _ _ false diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index 746e29a3..0146a3b6 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ false diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index 0dca1526..d5c5bf22 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index 37eae32a..1845e253 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index cfd1c94e..5ba9830c 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index 2b64bf6a..098186f8 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat index 4a3b5187..45134437 100644 --- a/static/data/abs/hps_CC3_6-31+G(d).dat +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.57 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat index d5cec79a..8fe82f30 100644 --- a/static/data/abs/hps_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat index 18ecc41e..8e9acaa1 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat index 24900ee4..dde5cfa8 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat index c7dea58c..10d8c807 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ 0.001 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ 0.001 false diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index 467e2e5b..6483e30d 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index 07567c7e..b7b77c77 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat index b8b37dcd..7c756685 100644 --- a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat index 30bb47da..29298ef8 100644 --- a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat index 9a1ce1d8..b9b25898 100644 --- a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat index 9bfa1fe6..6254181a 100644 --- a/static/data/abs/hps_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat index d22b0fd2..99ad47b8 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat index a2c3d0c5..2577f2ab 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.58 _ _ false diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index 12761093..978ce038 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index 6c0cb8e1..c5e006cd 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index f5da59fe..fcf42031 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat index 818ebaba..d4f66fe5 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat index e315a73c..a428c941 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a62ab821..84de393f 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index a37deafb..ba4a031d 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 20625f4b..35aed31f 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index f5590a87..23f9ad63 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index c78f4384..8c13b6d0 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/abs/hps_TBE(Full)_CBS.dat b/static/data/abs/hps_TBE(Full)_CBS.dat index fc856596..a3a78786 100644 --- a/static/data/abs/hps_TBE(Full)_CBS.dat +++ b/static/data/abs/hps_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false diff --git a/static/data/abs/hps_TBE_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat index 7648b313..fbd2e030 100644 --- a/static/data/abs/hps_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 90.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 90.3 _ false diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index 8017f177..5793b09c 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.11 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.11 _ _ false diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index f26bbebc..41be53c1 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.00 _ _ false diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index 32a1bb45..270a6c00 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.88 _ _ false diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index c79793d6..1ead32d3 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.14 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 6bd548bb..5aee5d6b 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index 212b3dc3..46261778 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index 620e2797..fd5faece 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index 5dbd6471..debe9538 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat index 622b984e..6cb40475 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index e27c41c6..4b61e615 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat index 6efd989f..df05a72f 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index 9a0f8b99..0a383b55 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ 0.024 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ 0.024 false diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index d6a85e80..927e3650 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index 6091ddb1..5a28b860 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index 52eddbc3..133b6d3f 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index b0e4b1fe..591683bb 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index 8a521a29..c000b43f 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index 2263f1f7..bcad9b2f 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index 4d76bb44..f9afdf42 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index 5b26ecb8..e962c31f 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index ac624a0f..e16a1224 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index 1626bc11..58818462 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.16 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.16 _ _ false diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index c333a928..49f79894 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.78 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index ed6d9469..60b6ffc0 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 50e985a8..26e933e2 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 601557e2..0be90be5 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.21 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 6aaf0654..a0d9217b 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a55d48d1..389ee323 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 23b5dc11..a6ba003b 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.24 _ _ false diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index de6ad7ee..0af61132 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.02 _ _ false diff --git a/static/data/abs/hsif_TBE(Full)_CBS.dat b/static/data/abs/hsif_TBE(Full)_CBS.dat index 0cbdc540..f02cd820 100644 --- a/static/data/abs/hsif_TBE(Full)_CBS.dat +++ b/static/data/abs/hsif_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 _ _ false diff --git a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat index c2489c63..35b6f027 100644 --- a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 93.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 93.1 _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 07a5152f..3ef08df1 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index ae161147..7c6e3698 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat index 768f9a96..042962cb 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat index f0b005c4..ccc6c4c5 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index d75ecd9f..5bbc97eb 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index 48e27fcc..a32675cd 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index 94e6066d..b9b357ce 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat index 5c18c3ae..57f06223 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 3d4ded63..9e376e0a 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index 3b7b8a22..a8bab191 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 70b6938c..424316bb 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index e28e45b6..be5b10ee 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index 31aeda1d..d45ce445 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat index 9e09383c..59d28570 100644 --- a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index 67880edc..f795af92 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat index 11628a77..e91a8d2a 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index 1cb31c15..7664afc1 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat index 354c338d..fb00a0b7 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat index 57f6f49c..bcae55f7 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat index a9276c1c..724c5dc5 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat index 5f0638e4..7bd1a249 100644 --- a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index aa347870..ca7c4399 100644 --- a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 922f8e58..06c60bf9 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat index 9a924286..fe7e790b 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat index c920c172..78e69638 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat index 7318c5b7..0301a84c 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat index 137b7a7a..c94d9457 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat index 3e298ec1..ac2c43ff 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat index a914b203..eead8694 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.81 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat index b5b3d75d..5bda56cf 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index 48514439..a70017f1 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index 1a41b1a1..8ac79706 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index 6f7485de..2c8b1854 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index d5ec0ac1..730d987f 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat index e051a362..954f6842 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat index 8ff5b578..fedfd5a0 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat index 8b824762..3c606fa3 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index 23a9a22e..821d9806 100644 --- a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat index a58e0db1..488c8316 100644 --- a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat +++ b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat index fd827922..4e2a8de8 100644 --- a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 94.3 0.056 false diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index 25bb1dd6..5ad45584 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.95 _ _ false - 1 1 A_1 1 3 B_1 _ 2.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.35 _ _ false diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index 7bdeea0c..8c8eaa32 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.86 _ _ false - 1 1 A_1 1 3 B_1 _ 2.33 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.33 _ _ false diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index fa703912..69e0156b 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.76 _ _ false - 1 1 A_1 1 3 B_1 _ 2.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.31 _ _ false diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index 70107cee..c849ba8c 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.99 _ _ false - 1 1 A_1 1 3 B_1 _ 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index 7cac20b8..be238910 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.90 _ _ false - 1 1 A_1 1 3 B_1 _ 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index 3f448c7f..f1f081b6 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.91 _ _ false - 1 1 A_1 1 3 B_1 _ 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index f4020e17..3d988326 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.91 _ _ false - 1 1 A_1 1 3 B_1 _ 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat index 2feb9bec..536d64fb 100644 --- a/static/data/abs/sicl2_CC3_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat index 92bed9d0..b9f92e95 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.92 _ _ false - 1 1 A_1 1 3 B_1 _ 2.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.50 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat index 4dad99b4..072af6aa 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.93 _ _ false - 1 1 A_1 1 3 B_1 _ 2.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat index 92073f52..b1b1a83e 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.91 _ _ false - 1 1 A_1 1 3 B_1 _ 2.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.49 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index 45b9b483..d994e23f 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.90 _ 0.031 false - 1 1 A_1 1 3 B_1 _ 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.90 _ 0.031 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index a29a6110..e607faa3 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index 4ecec016..a0fc6623 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat index 2861f8fb..356447ea 100644 --- a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.40 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat index 6714a92c..b4172a3c 100644 --- a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.94 _ _ false - 1 1 A_1 1 3 B_1 _ 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat index 5dec5a2a..8af57da6 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.92 _ _ false - 1 1 A_1 1 3 B_1 _ 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index f0a90c34..0d962cee 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.88 _ _ false - 1 1 A_1 1 3 B_1 _ 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index bd98a0ff..7503266b 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.96 _ _ false - 1 1 A_1 1 3 B_1 _ 2.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.45 _ _ false diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index 766c3e9e..74d579ea 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.99 _ _ false - 1 1 A_1 1 3 B_1 _ 2.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.40 _ _ false diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index 5c6ac474..83a6023f 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.70 _ _ false - 1 1 A_1 1 3 B_1 _ 2.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.18 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat index 783a83f3..7274efa0 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.95 _ _ false - 1 1 A_1 1 3 B_1 _ 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat index 0b0d2ec7..14210db4 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.88 _ _ false - 1 1 A_1 1 3 B_1 _ 2.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.49 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 92941736..a2a10c58 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.02 _ _ false - 1 1 A_1 1 3 B_1 _ 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 524b4072..d6ed98a2 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.89 _ _ false - 1 1 A_1 1 3 B_1 _ 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 68809058..02de98c6 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.01 _ _ false - 1 1 A_1 1 3 B_1 _ 2.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 28ad859e..8d72e342 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 4.04 _ _ false - 1 1 A_1 1 3 B_1 _ 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index aba3254c..5a20f0bd 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/sicl2_TBE(Full)_CBS.dat b/static/data/abs/sicl2_TBE(Full)_CBS.dat index 93560077..78471bd4 100644 --- a/static/data/abs/sicl2_TBE(Full)_CBS.dat +++ b/static/data/abs/sicl2_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.93 _ _ false - 1 1 A_1 1 3 B_1 _ 2.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.50 _ _ false diff --git a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat index 5ced7aa8..29704b82 100644 --- a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 _ 3.91 92.1 _ false - 1 1 A_1 1 3 B_1 _ 2.48 98.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 92.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 98.7 _ false diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 9be301ab..7423b4f2 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.37 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index 02b9f71c..126d8a78 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.12 _ _ false - 1 1 A_1 1 1 B_2 _ 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.64 _ _ false diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index 4d6b2d9f..7566892c 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 1.87 _ _ false - 1 1 A_1 1 1 B_2 _ 3.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 1.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.40 _ _ false diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 9b8fd9ab..396cba54 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.37 _ _ false - 1 1 A_1 1 1 B_2 _ 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.85 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index 17c1689a..d1ed027c 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.15 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index 7f7f560f..2f89c53e 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.16 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index f205ca64..b203132b 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.15 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat index 3acfe202..24d184d8 100644 --- a/static/data/abs/silylidene_CC3_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.14 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat index d0d75934..306ec4e0 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.16 _ _ false - 1 1 A_1 1 1 B_2 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat index 6cf16417..378f0d02 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.18 _ _ false - 1 1 A_1 1 1 B_2 _ 3.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat index d949013b..dfdabb93 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.16 _ _ false - 1 1 A_1 1 1 B_2 _ 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index c7eebfd6..9b2aa424 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 _ 3.78 _ 0.033 false - 1 1 A_1 1 1 A_2 _ 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ 0.033 false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.15 _ _ false diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index f97200a2..ee7ceaea 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.16 _ _ false - 1 1 A_1 1 1 B_2 _ 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index bc42fce1..5d183591 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.17 _ _ false - 1 1 A_1 1 1 B_2 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat index 22fd58f0..bf5df98b 100644 --- a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.10 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat index 09087129..4ed47759 100644 --- a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.10 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat index 276656e9..98db6f94 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.14 _ _ false - 1 1 A_1 1 1 B_2 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat index e59d5694..e1fbd358 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.12 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat index 5d2b57fa..81a7efd4 100644 --- a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.11 _ _ false - 1 1 A_1 1 1 B_2 _ 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.87 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat index a943c4c5..d6500994 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.15 _ _ false - 1 1 A_1 1 1 B_2 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat index 13c3c3ec..1b45db21 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.13 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index fef8af58..a7a9c34c 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.29 _ _ false - 1 1 A_1 1 1 B_2 _ 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 3df6f7be..4e3e4de4 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.39 _ _ false - 1 1 A_1 1 1 B_2 _ 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.91 _ _ false diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 124107ae..3d7bed84 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.09 _ _ false - 1 1 A_1 1 1 B_2 _ 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.66 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat index 0a4d5852..fc9da643 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.14 _ _ false - 1 1 A_1 1 1 B_2 _ 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat index 5910181c..ce1ca0e0 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.11 _ _ false - 1 1 A_1 1 1 B_2 _ 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index eb8396de..5110ba7c 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.35 _ _ false - 1 1 A_1 1 1 B_2 _ 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.91 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index b7b6498d..865bdc8c 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.24 _ _ false - 1 1 A_1 1 1 B_2 _ 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.87 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 4c1ae0e1..68e2e0ef 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.35 _ _ false - 1 1 A_1 1 1 B_2 _ 3.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.98 _ _ false diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index bc95659a..90aeaffe 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.35 _ _ false - 1 1 A_1 1 1 B_2 _ 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.94 _ _ false diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index b2d7549a..70b22ee5 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.21 _ _ false - 1 1 A_1 1 1 B_2 _ 3.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.81 _ _ false diff --git a/static/data/abs/silylidene_TBE(Full)_CBS.dat b/static/data/abs/silylidene_TBE(Full)_CBS.dat index b3f87286..752e20b4 100644 --- a/static/data/abs/silylidene_TBE(Full)_CBS.dat +++ b/static/data/abs/silylidene_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.12 _ _ false - 1 1 A_1 1 1 B_2 _ 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat index 41bff65a..2b16e3fd 100644 --- a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 _ 2.11 92.3 _ false - 1 1 A_1 1 1 B_2 _ 3.78 88.0 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.11 92.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 88.0 _ false