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 |
---|---|---|---|---|
CH3SSCH3 | Disulfide, dimethyl | 102.8 | 102.8 | 0.0 |
CH3SSH | Hydrogen methyl disulfide | 102.5 | 102.6 | -0.1 |
B1B95/6-31G* for aCSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.06 | -0.05 | -0.04 | -0.03 | -0.02 | -0.01 | -6.93889390390723E-18 | 0.01 | 0.02 | 0.03 | 0.04 | 0.05 | 0.06 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -0.1 |
Most positive difference | CH3SSCH3 | Disulfide, dimethyl | 0.0 |