Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 98.3 | 99.4 | -1.1 |
H2S2 | Disulfane | 97.9 | 98.0 | -0.2 |
HSSSH | trisulfane | 97.2 | 98.7 | -1.5 |
HSSSH | trisulfane | 97.4 | 98.7 | -1.3 |
B1B95/6-31+G** for aHSS
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-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSSSH | trisulfane | -1.5 |
Most positive difference | H2S2 | Disulfane | -0.2 |