mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-24 13:23:40 +01:00
Add missing geometry and code
This commit is contained in:
parent
84d4baa59b
commit
d1d3661d48
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -1,8 +1,8 @@
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -1,8 +1,8 @@
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -1,8 +1,8 @@
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDTQ,6-31+G(d)
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# method : CCSDTQ,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVDZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVTZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : FCI,6-31+G(d)
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# method : FCI,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# method : 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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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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 :
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# DOI :
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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 :
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# DOI :
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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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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVDZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVTZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : FCI,6-31+G(d)
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# method : FCI,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# method : 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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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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 :
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# DOI :
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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 :
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# DOI :
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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 : experimental
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# method : experimental
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVDZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVTZ
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# method : CCSDT,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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# method : 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.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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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 :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pV5Z
|
# method : CC3,aug-cc-pV5Z
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDTQ,aug-cc-pVDZ
|
# method : CCSDTQ,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pV5Z
|
# method : CC3,aug-cc-pV5Z
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDTQ,6-31+G(d)
|
# method : CCSDTQ,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDTQ,aug-cc-pVDZ
|
# method : CCSDTQ,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,6-31+G(d)
|
# method : FCI,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : FCI,aug-cc-pVDZ
|
# method : FCI,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,6-31+G(d)
|
# method : CCSDT,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVDZ
|
# method : CCSDT,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CCSDT,aug-cc-pVTZ
|
# method : CCSDT,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MOLPRO
|
||||||
# method : NEVPT2,aug-cc-pVTZ
|
# method : NEVPT2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI :
|
# DOI :
|
||||||
|
|
||||||
# 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 :
|
# DOI :
|
||||||
|
|
||||||
# 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 : experimental
|
# method : experimental
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopropenethione
|
# Molecule : Cyclopropenethione
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,6-31+G(d)
|
# method : CC3,6-31+G(d)
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopropenethione
|
# Molecule : Cyclopropenethione
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -1,8 +1,8 @@
|
|||||||
# Molecule : Cyclopropenethione
|
# Molecule : Cyclopropenethione
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : CFOUR
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user