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 |
HCONHCH3 | N-methylformamide | Cs | C1 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
C6H10 | 3-Hexyne | C2v | C2 |