mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Merge branch 'master' into xyz-files
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commit
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# method : CASPT2,6-31+G(d)
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : CASPT2,aug-cc-pVQZ
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# method : CASPT2,aug-cc-pVQZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : CASPT2,aug-cc-pVTZ
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# method : CASPT2,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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : CC3,6-31+G(d)
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# method : CC3,6-31+G(d)
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : CC3,aug-cc-pVTZ
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# method : 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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : MS-CASPT2,6-31+G(d)
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# method : MS-CASPT2,6-31+G(d)
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : MS-CASPT2,aug-cc-pVDZ
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# method : MS-CASPT2,aug-cc-pVDZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : MS-CASPT2,aug-cc-pVQZ
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# method : MS-CASPT2,aug-cc-pVQZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : MS-CASPT2,aug-cc-pVTZ
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# method : MS-CASPT2,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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : PC-NEVPT2,6-31+G(d)
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# method : PC-NEVPT2,6-31+G(d)
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : PC-NEVPT2,aug-cc-pVDZ
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# method : PC-NEVPT2,aug-cc-pVDZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : PC-NEVPT2,aug-cc-pVQZ
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# method : PC-NEVPT2,aug-cc-pVQZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : PC-NEVPT2,aug-cc-pVTZ
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# method : PC-NEVPT2,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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : SC-NEVPT2,6-31+G(d)
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# method : SC-NEVPT2,6-31+G(d)
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : SC-NEVPT2,aug-cc-pVDZ
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# method : SC-NEVPT2,aug-cc-pVDZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : SC-NEVPT2,aug-cc-pVQZ
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# method : SC-NEVPT2,aug-cc-pVQZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : SC-NEVPT2,aug-cc-pVTZ
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# method : SC-NEVPT2,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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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,CBS
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# method : TBE,CBS
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||||||
# geom :
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# geom : CC3,aug-cc-pVTZ
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||||||
# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : XMS-CASPT2,6-31+G(d)
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# method : XMS-CASPT2,6-31+G(d)
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : XMS-CASPT2,aug-cc-pVDZ
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# method : XMS-CASPT2,aug-cc-pVDZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : XMS-CASPT2,aug-cc-pVQZ
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# method : XMS-CASPT2,aug-cc-pVQZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
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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 : XMS-CASPT2,aug-cc-pVTZ
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# method : XMS-CASPT2,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.8b01205
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# DOI : 10.1021/acs.jctc.8b01205
|
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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 : exFCI,6-31+G(d)
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# method : exFCI,6-31+G(d)
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# geom :
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# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
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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 : CASPT2,6-31+G(d)
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# method : CASPT2,6-31+G(d)
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||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
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# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
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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
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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 : CASPT2,aug-cc-pVDZ
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# method : CASPT2,aug-cc-pVDZ
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||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 :
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# Comment :
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||||||
# code :
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# code :
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||||||
# method : CASPT2,aug-cc-pVQZ
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# method : CASPT2,aug-cc-pVQZ
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||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 :
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# Comment :
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||||||
# code :
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# code :
|
||||||
# method : CASPT2,aug-cc-pVTZ
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# method : CASPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
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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 :
|
# code :
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||||||
# method : CASPT2
|
# method : CASPT2
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
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|
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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
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# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 :
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# Comment :
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# code :
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# code :
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : MS-CASPT2,6-31+G(d)
|
# method : MS-CASPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : MS-CASPT2,aug-cc-pVDZ
|
# method : MS-CASPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : MS-CASPT2,aug-cc-pVQZ
|
# method : MS-CASPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : MS-CASPT2,aug-cc-pVTZ
|
# method : MS-CASPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,6-31+G(d)
|
# method : PC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVDZ
|
# method : PC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVQZ
|
# method : PC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVTZ
|
# method : PC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,6-31+G(d)
|
# method : SC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVDZ
|
# method : SC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVQZ
|
# method : SC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVTZ
|
# method : SC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : XMS-CASPT2,6-31+G(d)
|
# method : XMS-CASPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : XMS-CASPT2,aug-cc-pVDZ
|
# method : XMS-CASPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : XMS-CASPT2,aug-cc-pVQZ
|
# method : XMS-CASPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : XMS-CASPT2,aug-cc-pVTZ
|
# method : XMS-CASPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : exFCI,6-31+G(d)
|
# method : exFCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,6-31+G(d)
|
# method : CASPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVDZ
|
# method : CASPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVQZ
|
# method : CASPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVTZ
|
# method : CASPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,6-31+G(d)
|
# method : PC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVDZ
|
# method : PC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVQZ
|
# method : PC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVTZ
|
# method : PC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,6-31+G(d)
|
# method : SC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVDZ
|
# method : SC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVQZ
|
# method : SC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVTZ
|
# method : SC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : exFCI,6-31+G(d)
|
# method : exFCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : exFCI,aug-cc-pVDZ
|
# method : exFCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,6-31+G(d)
|
# method : CASPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVDZ
|
# method : CASPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVQZ
|
# method : CASPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CASPT2,aug-cc-pVTZ
|
# method : CASPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CCSDTQP,6-31+G(d)
|
# method : CCSDTQP,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : CCSDTQP,aug-cc-pVDZ
|
# method : CCSDTQP,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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,aug-cc-pVDZ
|
# method : CCSDTQ,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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,aug-cc-pVTZ
|
# method : CCSDTQ,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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-pVQZ
|
# method : CCSDT,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,6-31+G(d)
|
# method : PC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVDZ
|
# method : PC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVQZ
|
# method : PC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : PC-NEVPT2,aug-cc-pVTZ
|
# method : PC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,6-31+G(d)
|
# method : SC-NEVPT2,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVDZ
|
# method : SC-NEVPT2,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVQZ
|
# method : SC-NEVPT2,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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 : SC-NEVPT2,aug-cc-pVTZ
|
# method : SC-NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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.8b01205
|
# DOI : 10.1021/acs.jctc.8b01205
|
||||||
|
|
||||||
# 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