mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-10-02 22:40:59 +02:00
Put geom in QUEST#3 ADC
This commit is contained in:
parent
45cbad1cc6
commit
c6e6f308d0
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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@ -2,7 +2,7 @@
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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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 : CC2,aug-cc-pVTZ
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# method : CC2,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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# article : 10.1021/acs.jpclett.9b03652
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC2,aug-cc-pVTZ
|
# method : CC2,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom :
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
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Reference in New Issue
Block a user