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 | 108.3 | 106.9 | 1.4 |
CH3SOCH3 | Dimethyl sulfoxide | 109.6 | 110.4 | -0.8 |
CH3CH2SH | ethanethiol | 109.4 | 109.1 | 0.3 |
CH3CH2SH | ethanethiol | 104.9 | 104.4 | 0.4 |
CH3CH2SH | ethanethiol | 109.3 | 109.1 | 0.2 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.5 | 6.3 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.5 | -2.0 |
H2CS | Thioformaldehyde | 121.7 | 122.1 | -0.4 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 106.1 | 0.5 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 111.1 | -1.0 |
wB97X-D/CEP-121G* for aHCS
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8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6S3 | 1,3,5-Trithiane | -2.0 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.3 |