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