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Add geometries metadata for QUEST#5
This commit is contained in:
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# Comment :
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# code :
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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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# DOI :
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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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# DOI :
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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 :
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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 :
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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 : CC3/cc-pVTZ
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# DOI :
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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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# geom : CC3/cc-pVTZ
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# DOI :
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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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# geom : CC3/cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom :
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# geom : CC3/cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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# geom :
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# geom : CC3/cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# geom : CC3/cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(2),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(3),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CC2,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CC3,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCCSDT-3,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCSD(2),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCSDR(3),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCSD,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CIS(D),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SCS-CC2,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SOS-ADC(2) [TM],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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SOS-CC2,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : STEOM-CCSD,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : 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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(2),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : ADC(3),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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||||
# method : CC2,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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||||
# method : CC3,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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||||
# method : CCCSDT-3,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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||||
# method : CCSD(2),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCSDR(3),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CCSD,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : CIS(D),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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SCS-CC2,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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],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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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# code :
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||||
# method : SOS-ADC(2) [TM],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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# Comment :
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# code :
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# method : SOS-CC2,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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# Comment :
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# code :
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# method : STEOM-CCSD,aug-cc-pVTZ
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||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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# Comment :
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# code :
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||||
# method : TBE(FC),aug-cc-pVTZ
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# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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# Comment :
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# code :
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||||
# method : ADC(2),aug-cc-pVTZ
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# geom :
|
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# geom : CC3,aug-cc-pVTZ
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# DOI :
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# Comment :
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# code :
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||||
# method : ADC(2.5),aug-cc-pVTZ
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# geom :
|
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# geom : CC3,aug-cc-pVTZ
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# DOI :
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# Comment :
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# code :
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||||
# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# DOI :
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# Comment :
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# code :
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||||
# method : CC2,aug-cc-pVTZ
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# geom :
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||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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# Comment :
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# code :
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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 :
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# Comment :
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# code :
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||||
# method : CCCSDT-3,aug-cc-pVTZ
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||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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||||
# code :
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||||
# method : CCSD(2),aug-cc-pVTZ
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||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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||||
# code :
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||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
|
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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||||
# code :
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||||
# method : CCSD,aug-cc-pVTZ
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||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
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||||
# DOI :
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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 :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SCS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCCSDT-3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SCS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCCSDT-3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SCS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCCSDT-3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3/cc-pVTZ
|
||||
# DOI :
|
||||
|
||||
# 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
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Reference in New Issue
Block a user