Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Point group | |||
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Species | Name | Experimental | Calculated |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
CH3COCH3 | Acetone | C2v | C2 |