mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 21:51:51 +02:00
Merge branch 'master' into xyz-files
This commit is contained in:
commit
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# method : RO-CC3,aug-cc-pVTZ
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# method : RO-CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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||||||
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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 :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : U-CC3,aug-cc-pVTZ
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : RO-CC3,aug-cc-pVTZ
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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# method : RO-CCSD,aug-cc-pVTZ
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# method : RO-CCSD,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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||||||
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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 :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# method : TBE(FC),aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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||||||
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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 :
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# code :
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||||||
# method : U-CC3,aug-cc-pVTZ
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# method : U-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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||||||
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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 :
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# code :
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# method : U-CCSD,aug-cc-pVTZ
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# method : U-CCSD,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
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# DOI : 10.1021/acs.jctc.0c00227,true
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||||||
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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 :
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# code :
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||||||
# method : RO-CC3,aug-cc-pVTZ
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# method : RO-CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : RO-CCSD,aug-cc-pVTZ
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# method : RO-CCSD,aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : TBE(FC),aug-cc-pVTZ
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# method : TBE(FC),aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : U-CC3,aug-cc-pVTZ
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# method : U-CC3,aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : U-CCSD,aug-cc-pVTZ
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# method : U-CCSD,aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
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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 :
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# code :
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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 :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# method : ADC(2.5),aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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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# code :
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# code :
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||||||
# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
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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 :
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# code :
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||||||
# method : CC3(FC),6-31+G(d)
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# method : CC3(FC),6-31+G(d)
|
||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pV5Z
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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|
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# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pCVQZ
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT-3,aug-cc-pVTZ
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSD,aug-cc-pVTZ
|
# method : CCSD,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CIS(D),aug-cc-pVTZ
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : EOM-MP2,aug-cc-pVTZ
|
# method : EOM-MP2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : FCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : FCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : TBE,CBS
|
# method : TBE,CBS
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(2.5),aug-cc-pVTZ
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),6-31+G(d)
|
# method : CC3(FC),6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pV5Z
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pCVQZ
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(SC),aug-cc-pVQZ
|
# method : CC3(SC),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT-3,aug-cc-pVTZ
|
# method : CCSDT-3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSD,aug-cc-pVTZ
|
# method : CCSD,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CIS(D),aug-cc-pVTZ
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : EOM-MP2,aug-cc-pVTZ
|
# method : EOM-MP2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : FCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : FCI,aug-cc-pVTZ
|
# method : FCI,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
# method : SCS-CC2 [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
# method : SOS-CC2 [TM],aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : TBE,CBS
|
# method : TBE,CBS
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(2.5),aug-cc-pVTZ
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),6-31+G(d)
|
# method : CC3(FC),6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pV5Z
|
# method : CC3(FC),aug-cc-pV5Z
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(FC),aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pCVQZ
|
# method : CC3(Full),aug-cc-pCVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3(SC),aug-cc-pVQZ
|
# method : CC3(SC),aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227
|
# DOI : 10.1021/acs.jctc.0c00227
|
||||||
|
|
||||||
# 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 :
|
# code :
|
||||||
# method : CCSDR(3),aug-cc-pVTZ
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.0c00227,true
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
||||||
|
|
||||||
# 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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Reference in New Issue
Block a user