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 | 98.0 | -1.4 |
C2H6O2S | Dimethyl sulfone | 103.3 | 105.4 | -2.1 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 98.9 | -0.0 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.9 | 1.5 |
C2H4S | Thiirane | 48.3 | 46.2 | 2.0 |
wB97X-D/SDD for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6O2S | Dimethyl sulfone | -2.1 |
Most positive difference | C2H4S | Thiirane | 2.0 |