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https://github.com/LCPQ/QUESTDB_website.git
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Add CBS to experimental
This commit is contained in:
parent
24079012e8
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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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 :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Ethylene
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# Molecule : Ethylene
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Formaldehyde
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# Molecule : Formaldehyde
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Formamide
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# Molecule : Formamide
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Furan
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# Molecule : Furan
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Glyoxal
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# Molecule : Glyoxal
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Hydrogen sulfide
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# Molecule : Hydrogen sulfide
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Imidazole
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# Molecule : Imidazole
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Isobutene
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# Molecule : Isobutene
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Ketene
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# Molecule : Ketene
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Methylenecyclopropene
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# Molecule : Methylenecyclopropene
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Nitrosomethane
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# Molecule : Nitrosomethane
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# DOI : 10.1021/acs.jctc.8b00406
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# Molecule : Propynal
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# Molecule : Propynal
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Pyrazine
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# Molecule : Pyrazine
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Pyridazine
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# Molecule : Pyridazine
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Pyridine
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# Molecule : Pyridine
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Pyrimidine
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# Molecule : Pyrimidine
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Pyrrole
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# Molecule : Pyrrole
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Tetrazine
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# Molecule : Tetrazine
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Thioacetone
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# Molecule : Thioacetone
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.9b01216
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# DOI : 10.1021/acs.jctc.9b01216
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# Molecule : Thioformaldehyde
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# Molecule : Thioformaldehyde
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# Comment :
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# Comment :
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# code :
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# code :
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# method : experimental
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thiophene
|
# Molecule : Thiophene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Thiopropynal
|
# Molecule : Thiopropynal
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Triazine
|
# Molecule : Triazine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Water
|
# Molecule : Water
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user