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Fix upercase cc in basis

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This commit is contained in:
Mickaël Véril 2020-09-15 13:01:50 +02:00
parent c89e865597
commit c12a798cbc
289 changed files with 289 additions and 289 deletions
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2
static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CC3_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CC3_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pV5Z # method : CC3,aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pV5Z # method : CC3,aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,aug-cc-pVQZ # method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3,d-aug-cc-pVQZ # method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ # geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216 # article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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