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 | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 96.6 | 98.2 | -1.6 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 100.1 | -1.2 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 99.7 | -0.3 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 100.2 | -1.2 |
HF/6-31+G** for aCSC
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-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SOCH3 | Dimethyl sulfoxide | -1.6 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | -0.3 |