diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index 69a58748..b40b4d9f 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat index 5687a3cb..7ae2b055 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat index 2ad39000..076e7593 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat index f256135e..70a41684 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index ec1dbeba..2a4d31a0 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index fcbdec4c..f2d20aa4 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index dffbdb04..c1fa5a26 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index 02688801..d7b1bc5a 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index 0336663c..7db31b92 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 0dbc1fb6..23c7b038 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index f167d7a7..833d1527 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 4498c230..38c3629e 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat index 623b0fed..898c9c64 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index a6959009..f55525c5 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 8b209c12..39917e32 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 6430196d..fc6c4f6d 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index d4a75e76..989cd76e 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 47bfe7ee..f3c2a928 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index a8c09673..7997b106 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index db1196dd..8b7e681e 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat index fd3aadad..3d04502e 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 063731eb..1775c40d 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index e8cd6770..0d86632e 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 2dcf6db8..ba85fb12 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index 57446a32..c28b22b5 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index 5f14aa8e..ffc284b6 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index 64f99d41..e6e30dc7 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index 666b7cab..f8092d17 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index db3f24c4..8928816b 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index b5f57c90..5b20dd92 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat index 5addbf4d..b8bb55f2 100644 --- a/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 3f3769fe..84bc2b51 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index 67360c74..ca2a3efa 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index fbcd2b38..644ebf12 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index ae3d454b..2e7ea0e0 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 1f947af2..b2942b2b 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 610d5f78..f3934b16 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 826f35ff..bae23c13 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 9bd6e08f..bd616c43 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 434d9436..afe55db2 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat index b3148a78..0ad09b32 100644 --- a/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 9c3889f6..884b86d3 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index ec11afb2..463cd838 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 317bb954..127f663f 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 0ade2d92..98f79c90 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index b96142ee..b1d35dad 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 51ab7c04..e017cf3d 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 88cdc8e2..8f4df2ba 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 258c2c5f..3dba89d1 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat index f7decbc9..d0cfd4df 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat index c9101f62..5cfec6e6 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index fd99d675..bab1889d 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 8d73a93a..6e7fdea4 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index c96deb29..71b99410 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index cc32a13c..3f6da8bd 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 147fa7c4..de80d3df 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index c11e88bf..b3b15619 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index 0e551a2f..77f70d82 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 01f4e1c1..03c34100 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 08324761..c22f6746 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat index 4b8efdb6..e1b66e81 100644 --- a/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index aebf645c..e75ced68 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index a943fe90..3417deef 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index f013ae10..33286825 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 226309d0..b57a9ffd 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 72e18e1e..0a02eebd 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index 654fc8df..a8767a7e 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index a6483e49..f7a79233 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat index 770847c5..c9a5faa0 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index dd45cfe8..27720221 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index fe08f60b..b368a8f2 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index c2945557..d0b7c45b 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 03dfbf78..97a7595e 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 02a417f5..7e9b773e 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 744f3d76..93ffed91 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index a43d5aa8..7f53aa20 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat index 93a7495a..0d840d03 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat index 60abb0be..ec179332 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat index f64feaec..497f1fd3 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat index 62547979..23399d02 100644 --- a/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index 41a91094..1bb1a07b 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index 555c99d7..0f14c0ae 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index 69bb2adc..e82c4a23 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index abc878ef..4902fb1f 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 75e9ef0a..42fbc9dd 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index c4ebf622..f9907f08 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 9c8071a4..ef517cd7 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat index 3af10ccc..c9d8ba1b 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat index f1d94e88..8d882900 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat index 73af7854..9d82f05f 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat index 89e68777..505b067e 100644 --- a/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index d34f4656..bb9ad446 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index e283b260..4a103906 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index a193d9a2..a0b16b87 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index 1307e8ab..b2e9393f 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index bcea696b..58507bcc 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index 1d631259..1077f06b 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index 54393839..973a7f39 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index 1c11c905..7758fd76 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 7a277425..d449c9d1 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat index 5dd01f5b..e6a62908 100644 --- a/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index accd0ba3..f907ebae 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index b3fd69b8..35a50af6 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index f71683bb..b003aa0f 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index 65dddd03..809a104d 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index e8c64372..7754dbce 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index 7142d1e9..531c6c8a 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index cea16c95..729c5ac8 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat index 22e55d9b..776ab462 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CC3_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat index 0ae43865..eeaa5f51 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index 3394ad79..f1c2e915 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index a6ba789e..361e8d09 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat index be23a163..da55cc2f 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index 215bafb4..1398dc4c 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index a642f425..a9555c6e 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index 00663b07..7827c212 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index 288d5885..9376dea3 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index 5675030c..7853b6bf 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat index 37ea9947..c829892a 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index c1393999..56707f72 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat index 90348195..172b488b 100644 --- a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index 4c01c5b1..7fcb56a6 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 1889dbd3..a8fe6ae0 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index b6d9d0cb..6848676c 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 297e6f0e..1cc8fa0f 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 453319b7..f0df7c70 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index e5bf0400..4ea5c3f0 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index ba4b3d30..bbfa9b74 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat index e86862a4..98995de5 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index 6dd238f6..76e93742 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 37fb4d94..c6583fa0 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index e7aa3c01..157f54c3 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index bfea05f2..27d9eb47 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 8abe0e03..1f3635b4 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index 6338c812..f773f130 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index 93fe5830..0111da25 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat index cbc17c60..aca56352 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat index 46f1d218..cfc04dfa 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index cf67a9b1..e4b3c677 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index 0bbe6373..86984fc2 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index d9c9e64b..3fd9c303 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index b13572fb..fc154016 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index c5e2edf8..6fdb3fc0 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index 8ab76e8a..9e8ca120 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index 5dcfc45f..e812948a 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat index bb750a5e..ccc3baa3 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat index 85707564..0e27aa73 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pV5Z -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat index c20cd543..7c97c2cc 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat index f3ec5e58..e7df8ba4 100644 --- a/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index efda8ed4..b67fcc2c 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 00bc6351..cc43750f 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index 3d169039..08ba0972 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index 282d9ae8..cb601a76 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index e3bfa16b..52f90f75 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 1ca4b407..13a7b264 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index c2d61f42..55bbb72f 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 9743240b..3f602456 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat index 6b6eb8bd..991e3b24 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat index 2b82f6ad..4c9c7b51 100644 --- a/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 8a1f3c89..05ff6c3a 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index d9e3b415..5f08d5aa 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index f5b05170..4ead5748 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index 4ea2f386..1789c375 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index 845b5d08..43366eb0 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index 256523bd..488c9e9f 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index 8ee2350a..16a5176f 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index 6c359377..3186be75 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat index 301798fb..87eb1f06 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index d6fc6276..de7f927d 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index ec43d6fe..57fbecd0 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index 2ac48d06..0c7967e2 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index a6e6e960..9d69a094 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 60d701f5..86ae382a 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index c175a34b..2248fe65 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 5f5ea594..b148bdb1 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat index 832dda50..074e6b48 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index d1d6851e..e25d5349 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index 91d9cddc..71f4f3e4 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index 60a8c1ff..50eb05a0 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index f340a7a1..474ed7f3 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index 7ca7ffe1..c361c2cb 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index b688fbe4..d6434f32 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index a1ccb2bc..a16e64f9 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat index 94612988..79a830d2 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index ff6b083a..862dafe0 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index 12becdd1..07c4551e 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index 3a65cd7e..55c243b3 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index 88f01572..809a543b 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index aad367b4..aa0cd7db 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index 42ae4b6d..0b21cc99 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index 222b9efb..3ae35b5a 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat index 137050d2..3bdfc993 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index 3cb5e841..1a994564 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index 89fd5c9d..b3061d0c 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index baf7a604..bd4debdf 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index f25d8883..83edb864 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index 97389b9f..5c47984e 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 04004847..bdb7a896 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index 1c88646c..3294a9d6 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat index 9891521d..817e8cbc 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat index 20eae149..06f62638 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index b58ade06..109d1f0f 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index aef13549..8be60e04 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index a0949ccc..9bb0191a 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index b02ffdec..b24a7a07 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index 42dfa03e..a4123926 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 11cbb31f..ace67d3c 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index c90e1116..b7e50700 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 712571a7..77ccebc2 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index bdd55888..562b0a83 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 6371d65e..b69a4b54 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 18504fe3..16b3eebf 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index 6e915d41..10340261 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 1523fd02..a58e89e5 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index cddad876..259cb96e 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index 247e5a5d..9efbdbdd 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index c7bb5625..ea7c6d43 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat index 15b07a22..5e223631 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3_6-31+G(d).dat b/static/data/abs/thioacetone_CC3_6-31+G(d).dat index 2392c396..e578a71e 100644 --- a/static/data/abs/thioacetone_CC3_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat index e1293cf8..b53671eb 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat index 179e0117..89ead94b 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index 94afe21f..d25cf0ed 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index a8eaecd1..1254273b 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index fcd45276..802dfd72 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat index b6d8b1e4..20bcab3e 100644 --- a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat index fd680ff9..7da10989 100644 --- a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat index 4811ea7b..147952cf 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat index 899331e0..a53b9b7b 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index dc70b932..18ba7fc5 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index 9f35b208..4288840e 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_FCI_6-31+G(d).dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat index b3565b3f..ca62344b 100644 --- a/static/data/abs/thioacetone_FCI_6-31+G(d).dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,6-31+G(d) -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat index fa22c389..c1451476 100644 --- a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index fda296d7..0f329c79 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index 80554db9..030aa1e2 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index b061f47c..84919216 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat index 11f49904..94a68bf4 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index 9f9fa146..ba5ae6b7 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index 8f2f2933..fe45aae9 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index 8d1cc979..f4bdbb17 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 7fbb1b2e..0f2866a5 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index 3197460b..090f3947 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index 9f23791c..7658bcb6 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 07e36ba7..c5e48c8d 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index 88fcd404..4db8edbd 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat index 1762b2d9..31dc7938 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index a8eefdd1..b17c5f6a 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index de86a5c8..96b2f304 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index dafc202d..9cf528a6 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index 97519302..8767ca7f 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index 231f3516..892fecf9 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index 1c5fcd02..10daf30b 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat index 28d7c44d..9bfbffaa 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat index 0b2f5496..53c6902e 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat index 288ade68..d2ff28b3 100644 --- a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat index a5399228..0440a5c8 100644 --- a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index 45bd4e80..59efa3da 100644 --- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index 8a29a424..b3b247e2 100644 --- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index a5f1d156..9bae559a 100644 --- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_TBE(Full)_CBS.dat b/static/data/abs/triazine_TBE(Full)_CBS.dat index 53db151a..5bff3864 100644 --- a/static/data/abs/triazine_TBE(Full)_CBS.dat +++ b/static/data/abs/triazine_TBE(Full)_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(Full),CBS -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat index fce58023..75fe6fbc 100644 --- a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 5ad6a66f..8e376ad0 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index b7179fe9..13e4a647 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 1fefd0c1..2fd50cb8 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 1807459f..deef081f 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 26b7032f..4e11e58c 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 57634b6c..e2bfec04 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 7901d9e4..507ce889 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 4f82f169..aab7c6ed 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 441c1c3c..d7e3ca11 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index 82bb0e37..586e7d1a 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 4dc87f58..38b0b754 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 0c9047b6..5dc7becc 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat index 689e7a71..30c26bb7 100644 --- a/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3,d-aug-cc-pVQZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 3e0cfd6b..6a0433f0 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index cc26e3f7..98e25498 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index 4c42707e..e63d6c47 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index eb543ed3..43736dd5 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index ce72611b..948b2adc 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-CC-pVTZ +# geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/structures/QUEST3/propynal.xyz b/static/data/structures/QUEST3/propynal.xyz index 5d3c20d1..0e7d1d70 100644 --- a/static/data/structures/QUEST3/propynal.xyz +++ b/static/data/structures/QUEST3/propynal.xyz @@ -1,5 +1,5 @@ 6 -^1A^\prime,CC3,aug-CC-pVTZ +^1A^\prime,CC3,aug-cc-pVTZ C -0.41302871 0.00000000 -0.73502918 C -0.09458282 0.00000000 0.67642536 C 0.12575216 0.00000000 1.86611591 diff --git a/static/data/structures/QUEST3/pyrazine.xyz b/static/data/structures/QUEST3/pyrazine.xyz index f97e859c..36e5ee35 100644 --- a/static/data/structures/QUEST3/pyrazine.xyz +++ b/static/data/structures/QUEST3/pyrazine.xyz @@ -1,5 +1,5 @@ 10 -^1A_g,CC3,aug-CC-pVTZ +^1A_g,CC3,aug-cc-pVTZ C 0.00000000 1.12814594 0.69592552 C 0.00000000 -1.12814594 0.69592552 C 0.00000000 1.12814594 -0.69592552 diff --git a/static/data/structures/QUEST3/pyridazine.xyz b/static/data/structures/QUEST3/pyridazine.xyz index 1186af37..c1171a8b 100644 --- a/static/data/structures/QUEST3/pyridazine.xyz +++ b/static/data/structures/QUEST3/pyridazine.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.68872866 -1.22532499 C 0.00000000 -0.68872866 -1.22532499 C 0.00000000 1.31909012 0.01859220 diff --git a/static/data/structures/QUEST3/pyridine.xyz b/static/data/structures/QUEST3/pyridine.xyz index bcf7df21..8f6d4488 100644 --- a/static/data/structures/QUEST3/pyridine.xyz +++ b/static/data/structures/QUEST3/pyridine.xyz @@ -1,5 +1,5 @@ 11 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.40999871 C 0.00000000 1.19326807 -0.69888375 C 0.00000000 -1.19326807 -0.69888375 diff --git a/static/data/structures/QUEST3/pyrimidine.xyz b/static/data/structures/QUEST3/pyrimidine.xyz index 620a302c..02fc1460 100644 --- a/static/data/structures/QUEST3/pyrimidine.xyz +++ b/static/data/structures/QUEST3/pyrimidine.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 1.27806007 C 0.00000000 0.00000000 -1.37803506 C 0.00000000 1.18150751 -0.65019687 diff --git a/static/data/structures/QUEST3/pyrrole.xyz b/static/data/structures/QUEST3/pyrrole.xyz index 3e024392..d57ffac9 100644 --- a/static/data/structures/QUEST3/pyrrole.xyz +++ b/static/data/structures/QUEST3/pyrrole.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 1.12145687 0.33167012 C 0.00000000 -1.12145687 0.33167012 C 0.00000000 0.71210775 -0.98166028 diff --git a/static/data/structures/QUEST3/tetrazine.xyz b/static/data/structures/QUEST3/tetrazine.xyz index 42ab243b..be2dd679 100644 --- a/static/data/structures/QUEST3/tetrazine.xyz +++ b/static/data/structures/QUEST3/tetrazine.xyz @@ -1,5 +1,5 @@ 8 -^1A_g,CC3,aug-CC-pVTZ +^1A_g,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 1.26054332 C 0.00000000 0.00000000 -1.26054332 N 1.19421138 0.00000000 0.66133002 diff --git a/static/data/structures/QUEST3/thioacetone.xyz b/static/data/structures/QUEST3/thioacetone.xyz index 903f7ffc..57132c02 100644 --- a/static/data/structures/QUEST3/thioacetone.xyz +++ b/static/data/structures/QUEST3/thioacetone.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.36235955 C 0.00000000 1.26230829 1.16781524 C 0.00000000 -1.26230829 1.16781524 diff --git a/static/data/structures/QUEST3/thiophene.xyz b/static/data/structures/QUEST3/thiophene.xyz index 1fc70c71..807d8939 100644 --- a/static/data/structures/QUEST3/thiophene.xyz +++ b/static/data/structures/QUEST3/thiophene.xyz @@ -1,5 +1,5 @@ 9 -^1A_1,CC3,aug-CC-pVTZ +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 1.23479556 -0.05216852 C 0.00000000 -1.23479556 -0.05216852 C 0.00000000 0.71106451 -1.31393498 diff --git a/static/data/structures/QUEST3/thiopropynal.xyz b/static/data/structures/QUEST3/thiopropynal.xyz index 534899e9..17fc65b6 100644 --- a/static/data/structures/QUEST3/thiopropynal.xyz +++ b/static/data/structures/QUEST3/thiopropynal.xyz @@ -1,5 +1,5 @@ 6 -A^\prime,CC3,aug-CC-pVTZ +A^\prime,CC3,aug-cc-pVTZ C -0.00202635 0.00000000 -0.66279397 C -1.20563726 0.00000000 0.08018483 C -2.25593316 0.00000000 0.68554269 diff --git a/static/data/structures/QUEST3/triazine.xyz b/static/data/structures/QUEST3/triazine.xyz index 25a3d065..c8a6375d 100644 --- a/static/data/structures/QUEST3/triazine.xyz +++ b/static/data/structures/QUEST3/triazine.xyz @@ -1,5 +1,5 @@ 9 -^1A_1^\prime,CC3,aug-CC-pVTZ +^1A_1^\prime,CC3,aug-cc-pVTZ C 0.00000000 -1.11875858 -0.64591557 C 0.00000000 0.00000000 1.29183114 C 0.00000000 1.11875858 -0.64591557