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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| Species | Name |
|---|---|
| CH3SeH | Methane selenol |
| H2NCH2COOH | Glycine |
| CH3CONH2 | Acetamide |
| CH3CH2OH | Ethanol |
| HCOOH | Formic acid |
| CH3COOH | Acetic acid |
| CH3OH | Methyl alcohol |
| CH3CHOHCH3 | Isopropyl alcohol |
| CH3CCl3 | Ethane, 1,1,1-trichloro- |
| C2H6 | Ethane |
| CH3NH2 | methyl amine |
| CH3CH2Cl | Ethyl chloride |
| CH3CHO | Acetaldehyde |
| CH3CHF2 | Ethane, 1,1-difluoro- |
| C3H6O | Propylene oxide |
| C2F6 | hexafluoroethane |
| CH3COCH2CH3 | 2-Butanone |
| C6H5CHCH2 | Styrene |
| C6H5CHO | benzaldehyde |
| CH3CH2CH2CH3 | Butane |
| CHCCH2CH3 | 1-Butyne |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- |
| CH2ClCHO | chloroacetaldehyde |
| C2H2O2 | Ethanedial |
| C6H5OH | phenol |
| CH2CHCH3 | Propene |
| CH3OCH3 | Dimethyl ether |
| CH3CH2CHO | Propanal |
| N2H4 | Hydrazine |
| C2H5F | fluoroethane |
| CH3CF3 | Ethane, 1,1,1-trifluoro- |
| CH2ClCHCHCH3 | 2-Butene, 1-chloro- |
| C2H5NO3 | Nitric acid, ethyl ester |
| CH3SiH3 | methyl silane |
| CH3OCH2CN | Methoxyacetonitrile |
| C3H4O | Methylketene |
| H2O2 | Hydrogen peroxide |
| ClSSCl | Disulfur dichloride |
| B2Cl4 | Diboron tetrachloride |
| BH3NH3 | borane ammonia |
| B2F4 | Diboron tetrafluoride |