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Add code for QUEST#3 ADC addon
This commit is contained in:
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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acetone
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# Molecule : Acetone
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Acrolein
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# Molecule : Acrolein
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Benzene
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# Molecule : Benzene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Butadiene
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# Molecule : Butadiene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Butadiene
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# Molecule : Butadiene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Carbon monoxyde
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# Molecule : Carbon monoxyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Carbon monoxyde
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# Molecule : Carbon monoxyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanoacetylene
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# Molecule : Cyanoacetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanoacetylene
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# Molecule : Cyanoacetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanoformaldehyde
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# Molecule : Cyanoformaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanoformaldehyde
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# Molecule : Cyanoformaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanogen
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# Molecule : Cyanogen
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyanogen
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# Molecule : Cyanogen
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopentadiene
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# Molecule : Cyclopentadiene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopentadiene
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# Molecule : Cyclopentadiene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropene
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# Molecule : Cyclopropene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropene
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# Molecule : Cyclopropene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropenethione
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# Molecule : Cyclopropenethione
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropenethione
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# Molecule : Cyclopropenethione
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropenone
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# Molecule : Cyclopropenone
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Cyclopropenone
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# Molecule : Cyclopropenone
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Diacetylene
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# Molecule : Diacetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Diacetylene
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# Molecule : Diacetylene
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Diazomethane
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# Molecule : Diazomethane
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Diazomethane
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# Molecule : Diazomethane
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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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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# Molecule : Dinitrogen
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# Molecule : Dinitrogen
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# Comment :
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# Comment :
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# code :
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# code : Q-CHEM
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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 : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Furan
|
# Molecule : Furan
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Furan
|
# Molecule : Furan
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Glyoxal
|
# Molecule : Glyoxal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Glyoxal
|
# Molecule : Glyoxal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Imidazole
|
# Molecule : Imidazole
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Imidazole
|
# Molecule : Imidazole
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Isobutene
|
# Molecule : Isobutene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Isobutene
|
# Molecule : Isobutene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Methanimine
|
# Molecule : Methanimine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Methanimine
|
# Molecule : Methanimine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Methylenecyclopropene
|
# Molecule : Methylenecyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Methylenecyclopropene
|
# Molecule : Methylenecyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Nitrosomethane
|
# Molecule : Nitrosomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Propynal
|
# Molecule : Propynal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Propynal
|
# Molecule : Propynal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrazine
|
# Molecule : Pyrazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrazine
|
# Molecule : Pyrazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyridazine
|
# Molecule : Pyridazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyridazine
|
# Molecule : Pyridazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyridine
|
# Molecule : Pyridine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyridine
|
# Molecule : Pyridine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrimidine
|
# Molecule : Pyrimidine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrimidine
|
# Molecule : Pyrimidine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrrole
|
# Molecule : Pyrrole
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Pyrrole
|
# Molecule : Pyrrole
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Streptocyanine
|
# Molecule : Streptocyanine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Streptocyanine
|
# Molecule : Streptocyanine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Tetrazine
|
# Molecule : Tetrazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Tetrazine
|
# Molecule : Tetrazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thioacetone
|
# Molecule : Thioacetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thioacetone
|
# Molecule : Thioacetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thioformaldehyde
|
# Molecule : Thioformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thiophene
|
# Molecule : Thiophene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thiophene
|
# Molecule : Thiophene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thiopropynal
|
# Molecule : Thiopropynal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Thiopropynal
|
# Molecule : Thiopropynal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Triazine
|
# Molecule : Triazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Triazine
|
# Molecule : Triazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(2),aug-cc-pVTZ
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Q-CHEM
|
||||||
# method : ADC(3),aug-cc-pVTZ
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# article : 10.1021/acs.jpclett.9b03652
|
# article : 10.1021/acs.jpclett.9b03652
|
||||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user