mirror of
https://github.com/LCPQ/QUESTDB_website.git
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Fix upercase cc in basis
This commit is contained in:
parent
c89e865597
commit
c12a798cbc
@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Q-Chem
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# code : Q-Chem
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSDR(3),aug-cc-pVTZ
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CCSDT-3,aug-cc-pVTZ
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSD,aug-cc-pVTZ
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Gaussian
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# code : Gaussian
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# method : CIS(D),aug-cc-pVTZ
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : ORCA
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# code : ORCA
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# method : STEOM-CCSD,aug-cc-pVTZ
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Q-Chem
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# code : Q-Chem
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSDR(3),aug-cc-pVTZ
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CCSDT-3,aug-cc-pVTZ
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSD,aug-cc-pVTZ
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code : Gaussian
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# code : Gaussian
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# method : CIS(D),aug-cc-pVTZ
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : ORCA
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# code : ORCA
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# method : STEOM-CCSD,aug-cc-pVTZ
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Q-Chem
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# code : Q-Chem
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSDR(3),aug-cc-pVTZ
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CCSDT-3,aug-cc-pVTZ
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CCSD,aug-cc-pVTZ
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Gaussian
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# code : Gaussian
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# method : CIS(D),aug-cc-pVTZ
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : ORCA
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# code : ORCA
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# method : STEOM-CCSD,aug-cc-pVTZ
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Q-Chem
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# code : Q-Chem
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : Dalton
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# code : Dalton
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code : CFOUR
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# article : 10.1021/acs.jctc.9b01216
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|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
@ -2,7 +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
|
||||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user