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 | 96.3 | 0.3 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.0 | -0.1 |
B2PLYP=FULLultrafine/aug-cc-pVTZ for aCSC
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.15 | -0.1 | -0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | 0.4 | 0.45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH3 | Dimethyl sulfide | -0.1 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 0.3 |