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 | 94.3 | 2.3 |
C2H6O2S | Dimethyl sulfone | 103.3 | 101.6 | 1.7 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 98.5 | 0.4 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 97.7 | 1.7 |
C2H4S | Thiirane | 48.3 | 48.4 | -0.1 |
HSEh1PBE/3-21G* for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4S | Thiirane | -0.1 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 2.3 |