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https://github.com/LCPQ/QUESTDB_website.git
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Add geometry for diazirine
This commit is contained in:
parent
bcaeb86566
commit
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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(2.5),aug-cc-pVTZ
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# method : ADC(2.5),aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : CCCSDT-3,aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : CCSD(2),aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : CCSDR(3),aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : CCSD,aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : CIS(D),aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : SCS-CC2,aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : SOS-ADC(2) [TM],aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : SOS-CC2,aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 : STEOM-CCSD,aug-cc-pVTZ
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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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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Comment :
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# Comment :
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# code :
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# code :
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# method : TBE,aug-cc-pVTZ
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# method : TBE,aug-cc-pVTZ
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# geom :
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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7
static/data/structures/QUEST5/diazirine.xyz
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7
static/data/structures/QUEST5/diazirine.xyz
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5
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Diazirine,^1A_1,CC3,aug-cc-pVTZ
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C 0.0000000000 0.0000000000 -0.1412696719
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H 0.0000000000 0.9307745323 -0.6806090886
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H 0.0000000000 -0.9307745323 -0.6806090886
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N 0.6141530166 0.0000000000 1.2022006973
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N -0.6141530166 0.0000000000 1.2022006973
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