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 | 96.2 | 0.4 |
C2H6O2S | Dimethyl sulfone | 103.3 | 103.7 | -0.4 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.2 | -0.3 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 98.2 | 1.3 |
C2H4S | Thiirane | 48.3 | 47.7 | 0.6 |
PBEPBE/aug-cc-pVDZ for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6O2S | Dimethyl sulfone | -0.4 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 1.3 |