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Add CBS to experimental

This commit is contained in:
Mickaël Véril 2020-03-20 10:32:24 +01:00
parent 24079012e8
commit 110d8e9819
41 changed files with 41 additions and 41 deletions

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# Molecule : Acetaldehyde
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Acetone
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Acetylene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Acrolein
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Ammonia
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Benzene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Butadiene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Carbon monoxide
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Cyanoacetylene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Cyanoformaldehyde
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Cyanogen
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Cyclopropene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Cyclopropenone
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Diacetylene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Diazomethane
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Dinitrogen
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Ethylene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Formaldehyde
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Formamide
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Furan
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Glyoxal
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Imidazole
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Isobutene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Ketene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Nitrosomethane
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Propynal
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Pyrazine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Pyridazine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Pyridine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Pyrimidine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Pyrrole
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Tetrazine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : experimental
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Thioacetone
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : experimental
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Thioformaldehyde
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

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# Molecule : Thiophene
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Thiopropynal
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Triazine
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

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# Molecule : Water
# Comment :
# code :
# method : experimental
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406