From 5eb5a6880a55162a136ca5780c52a9b3fa821207 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 26 Jun 2020 18:35:38 +0200 Subject: [PATCH] Add ADC data --- .../acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../acetaldehyde_CC2_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../acetaldehyde_CC3_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acetone_CC2_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acetone_CC3_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../acetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../acetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acetylene_CC2_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acetylene_CC3_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/acrolein_CC2_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/acrolein_CC3_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../abs/ammonia_CC2_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../abs/ammonia_CC3_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/benzene_CC2_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/benzene_CC3_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../butadiene_ADC(2)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../butadiene_ADC(3)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../abs/butadiene_CC2_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../abs/butadiene_CC3_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ ...rbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ ...rbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ ...yanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...yanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...oformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...oformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...yanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...yanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat | 13 ++++++++++ ...clopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ ...clopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../cyclopropene_CC2_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../cyclopropene_CC3_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...propenethione_ADC(2)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ ...propenethione_ADC(3)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ ...clopropenethione_CC2_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ ...clopropenethione_CC3_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ ...yclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ ...yclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../cyclopropenone_CC2_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../cyclopropenone_CC3_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../diazomethane_CC2_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../diazomethane_CC3_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/ethylene_CC2_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/ethylene_CC3_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../formaldehyde_CC2_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../formaldehyde_CC3_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../formamide_ADC(2)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../formamide_ADC(3)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/formamide_CC2_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/formamide_CC3_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../data/abs/furan_CC2_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../data/abs/furan_CC3_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ .../abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat | 18 +++++++++++++ ...ogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...ogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...ydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...ydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...rogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...rogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat | 14 ++++++++++ ...hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../imidazole_ADC(2)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../imidazole_ADC(3)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/imidazole_CC2_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/imidazole_CC3_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../isobutene_ADC(2)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../isobutene_ADC(3)_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/isobutene_CC2_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/isobutene_CC3_aug-cc-pVTZ_addon.dat | 13 ++++++++++ .../abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../methanimine_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../methanimine_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../abs/methanimine_CC2_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../abs/methanimine_CC3_aug-cc-pVTZ_addon.dat | 12 +++++++++ ...ecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...ecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...lenecyclopropene_CC2_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...lenecyclopropene_CC3_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...itrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ ...itrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../nitrosomethane_CC2_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../nitrosomethane_CC3_aug-cc-pVTZ_addon.dat | 15 +++++++++++ .../abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/propynal_CC2_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/propynal_CC3_aug-cc-pVTZ_addon.dat | 14 ++++++++++ .../abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 22 ++++++++++++++++ .../abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 22 ++++++++++++++++ .../abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat | 26 +++++++++++++++++++ .../abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat | 26 +++++++++++++++++++ .../pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat | 19 ++++++++++++++ .../abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../abs/pyridine_CC2_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../abs/pyridine_CC3_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ .../abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat | 20 ++++++++++++++ ...treptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +++++++++ ...treptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../streptocyanine_CC2_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../streptocyanine_CC3_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 25 ++++++++++++++++++ .../tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 25 ++++++++++++++++++ .../abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat | 25 ++++++++++++++++++ .../abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat | 25 ++++++++++++++++++ .../thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ .../abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat | 17 ++++++++++++ ...oformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ ...oformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ ...thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ ...thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../thiophene_ADC(2)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../thiophene_ADC(3)_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../abs/thiophene_CC2_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../abs/thiophene_CC3_aug-cc-pVTZ_addon.dat | 21 +++++++++++++++ .../thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../thiopropynal_CC2_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../thiopropynal_CC3_aug-cc-pVTZ_addon.dat | 12 +++++++++ .../abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat | 23 ++++++++++++++++ .../abs/triazine_CC2_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../abs/triazine_CC3_aug-cc-pVTZ_addon.dat | 24 +++++++++++++++++ .../abs/water_ADC(2)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../abs/water_ADC(3)_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../data/abs/water_CC2_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../data/abs/water_CC3_aug-cc-pVTZ_addon.dat | 16 ++++++++++++ .../cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../formaldehyde_CC2_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../formaldehyde_CC3_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/ketene_CC2_aug-cc-pVTZ_addon.dat | 11 ++++++++ .../fluo/ketene_CC3_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...oformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...oformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat | 11 ++++++++ ...thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat | 11 ++++++++ 196 files changed, 3265 insertions(+) create mode 100644 static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat create mode 100644 static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8cbee4e3 --- /dev/null +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..001e3d9f --- /dev/null +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9ea518b1 --- /dev/null +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 4.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..25fe2bde --- /dev/null +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..83336eaf --- /dev/null +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d4d44eed --- /dev/null +++ b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..926219f2 --- /dev/null +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a31c7834 --- /dev/null +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..75c34e58 --- /dev/null +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 \Sigma_g 1 1 A_u _ 3.78 _ _ false + 1 1 \Sigma_g 1 1 A_2 _ 3.99 _ _ false diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2220d108 --- /dev/null +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 A_u _ 2.85 _ _ false + 1 1 \Sigma_g 1 1 A_2 _ 3.08 _ _ false diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..57301750 --- /dev/null +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 \Sigma_g 1 1 A_u _ 3.94 _ _ false + 1 1 \Sigma_g 1 1 A_2 _ 4.11 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0e61f4c0 --- /dev/null +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 A_u _ 3.64 _ _ false + 1 1 \Sigma_g 1 1 A_2 _ 3.84 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d177a382 --- /dev/null +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.68 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f9a98bc4 --- /dev/null +++ b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.76 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.57 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..10232c35 --- /dev/null +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.85 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1df554b9 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.74 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..755705b1 --- /dev/null +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..74b5e0d3 --- /dev/null +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..dfc92600 --- /dev/null +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..86e8679b --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9ae23fb2 --- /dev/null +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..93ee1ad8 --- /dev/null +++ b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b63cd2a4 --- /dev/null +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5e6efe7e --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9945116e --- /dev/null +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a37e642d --- /dev/null +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0a0cc2a1 --- /dev/null +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..dab88cfc --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..60beee20 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 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^+ 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c15a008b --- /dev/null +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 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^+ 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b7fa0970 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 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^+ 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..dca27960 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 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^+ 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2cd06acc --- /dev/null +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.73 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..eb66981a --- /dev/null +++ b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 2.78 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..84265d76 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1eeaa6db --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e9417539 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b15dc746 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.77 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fd791659 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b7f2037f --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..54582892 --- /dev/null +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6098b6d7 --- /dev/null +++ b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b22318c1 --- /dev/null +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8df0d495 --- /dev/null +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1c0a8122 --- /dev/null +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d2aea7dd --- /dev/null +++ b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..54b77383 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1895386c --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..79939f75 --- /dev/null +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..de6f92e8 --- /dev/null +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8808a8b9 --- /dev/null +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8d4c5553 --- /dev/null +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c0f6c711 --- /dev/null +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d6db3216 --- /dev/null +++ b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8d7bcb85 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a830492e --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f7b9c114 --- /dev/null +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 _ 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..17d56446 --- /dev/null +++ b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 _ 6.83 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..88bb8c13 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 _ 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e05824f2 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 _ 6.54 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..57accd35 --- /dev/null +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fe99a9d6 --- /dev/null +++ b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bcde80de --- /dev/null +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f1cb5039 --- /dev/null +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..17581bb7 --- /dev/null +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 0.81 _ _ false diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f8f7cef7 --- /dev/null +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 0.24 _ _ false diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e6d0f3cd --- /dev/null +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 0.90 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e80fc1a5 --- /dev/null +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 0.68 _ _ 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 new file mode 100644 index 00000000..044ef77e --- /dev/null +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 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 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ 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 new file mode 100644 index 00000000..39cdaf54 --- /dev/null +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 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 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ 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 new file mode 100644 index 00000000..89255bb4 --- /dev/null +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 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 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ 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 new file mode 100644 index 00000000..fb3e655b --- /dev/null +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 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 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bdb32c58 --- /dev/null +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..03054d22 --- /dev/null +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3fe4cf2c --- /dev/null +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4f003864 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..996a4f54 --- /dev/null +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5f4cb702 --- /dev/null +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..11e55fa0 --- /dev/null +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b389c8a8 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b921eba3 --- /dev/null +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f7a01b3c --- /dev/null +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7847bcda --- /dev/null +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9cdb5146 --- /dev/null +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3ff97be7 --- /dev/null +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..08bc6832 --- /dev/null +++ b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cc1d5f3c --- /dev/null +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fce107dc --- /dev/null +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3ead2c0c --- /dev/null +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..92077eb2 --- /dev/null +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f3819ec0 --- /dev/null +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1bb75ee4 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ 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 new file mode 100644 index 00000000..a6003488 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 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 new file mode 100644 index 00000000..54a85a1d --- /dev/null +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 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 new file mode 100644 index 00000000..4a86f3d4 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 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 new file mode 100644 index 00000000..46974326 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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 diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1546056e --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6e636e90 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f17cf98a --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..24e34e67 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..2593ba93 --- /dev/null +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fae31395 --- /dev/null +++ b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.61 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c598b946 --- /dev/null +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e0e3a84e --- /dev/null +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..617315df --- /dev/null +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..fc8def95 --- /dev/null +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b39e31f0 --- /dev/null +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..29365cb8 --- /dev/null +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f54e3af9 --- /dev/null +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..71bd4861 --- /dev/null +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e10cb8d6 --- /dev/null +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1536d897 --- /dev/null +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..79258c99 --- /dev/null +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8a28828f --- /dev/null +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8ddcc8ec --- /dev/null +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..927d1354 --- /dev/null +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..58d2aee6 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..475d0fd0 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..abbc827a --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..0423d500 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..429a1c15 --- /dev/null +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 1.88 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a4305846 --- /dev/null +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 1.72 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} _ 1.40 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d3cfdede --- /dev/null +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 1.98 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..668e881c --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,15 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 1.96 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} _ 1.69 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..47ce4fb4 --- /dev/null +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8d87a997 --- /dev/null +++ b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6125cf31 --- /dev/null +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..aa1dde22 --- /dev/null +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..6f4f88a1 --- /dev/null +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c82e4025 --- /dev/null +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3130ec8d --- /dev/null +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,26 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5aa48c83 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,26 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9ef5ab04 --- /dev/null +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1c59a0d4 --- /dev/null +++ b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,19 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..24d3fb90 --- /dev/null +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..020c1eee --- /dev/null +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 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}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..00bfea15 --- /dev/null +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..17897410 --- /dev/null +++ b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.21 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..618f2457 --- /dev/null +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a1eacaa1 --- /dev/null +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..064f8efc --- /dev/null +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b1ec7f52 --- /dev/null +++ b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d221fbeb --- /dev/null +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e1f08dd7 --- /dev/null +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b927f465 --- /dev/null +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4879d55e --- /dev/null +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.84 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4701a748 --- /dev/null +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..550bdc49 --- /dev/null +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..739c48bf --- /dev/null +++ b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cdde7303 --- /dev/null +++ b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d6768097 --- /dev/null +++ b/static/data/abs/streptocyanine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3ed18964 --- /dev/null +++ b/static/data/abs/streptocyanine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e8133f05 --- /dev/null +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8e3f088e --- /dev/null +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..82bc899d --- /dev/null +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..03c861d0 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,25 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..89fd4ae0 --- /dev/null +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..906fb8e0 --- /dev/null +++ b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..62db191f --- /dev/null +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5d6a80a5 --- /dev/null +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7bc850bd --- /dev/null +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3164131d --- /dev/null +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e281576f --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5ba9c1fc --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3cbf20e4 --- /dev/null +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..061e8e61 --- /dev/null +++ b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.97 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..a5551377 --- /dev/null +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c97345f0 --- /dev/null +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..bef51324 --- /dev/null +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4fa54ce8 --- /dev/null +++ b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 1.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.63 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ec290014 --- /dev/null +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..f6fd7a34 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# 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) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ff3b9b7c --- /dev/null +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false + 1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..1b162c8a --- /dev/null +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.68 _ _ false + 1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..92996ea4 --- /dev/null +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false + 1 1 A^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..7eb507e5 --- /dev/null +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false + 1 1 A^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8a4d2f54 --- /dev/null +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..9fa52662 --- /dev/null +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8df40fa3 --- /dev/null +++ b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..33b87495 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e24cc22f --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..ecb509b7 --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..19c919f0 --- /dev/null +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..35d0a4d2 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d84068b1 --- /dev/null +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..c3e076bd --- /dev/null +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..32718fa9 --- /dev/null +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..3c485ca0 --- /dev/null +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..4b52e10f --- /dev/null +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..132ed5e6 --- /dev/null +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..8bae5e3d --- /dev/null +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..cda42593 --- /dev/null +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..5570b33e --- /dev/null +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..d95481ce --- /dev/null +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..e38c6203 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat new file mode 100644 index 00000000..b0a2f69f --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jpclett.9b03652,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false