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 | 106.5 | 108.8 | -2.3 |
C2H6O2S | Dimethyl sulfone | 107.8 | 108.3 | -0.5 |
B3LYP/3-21G* for aCSO
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-2.4 | -2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SOCH3 | Dimethyl sulfoxide | -2.3 |
Most positive difference | C2H6O2S | Dimethyl sulfone | -0.5 |