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 |
---|---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 98.3 | 96.3 | 2.0 |
H2S2 | Disulfane | 97.9 | 95.8 | 2.1 |
HSSSH | trisulfane | 97.2 | 96.1 | 1.1 |
HSSSH | trisulfane | 97.4 | 96.1 | 1.2 |
B3LYP/3-21G for aHSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSSSH | trisulfane | 1.1 |
Most positive difference | H2S2 | Disulfane | 2.1 |