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 | 99.1 | -0.8 |
H2S2 | Disulfane | 97.9 | 98.5 | -0.6 |
HSSSH | trisulfane | 97.2 | 98.4 | -1.2 |
HSSSH | trisulfane | 97.4 | 98.4 | -1.0 |
B2PLYP=FULL/6-31G(2df,p) for aHSS
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-1.2 | -1.1 | -1 | -0.9 | -0.8 | -0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 2.22044604925031E-16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSSSH | trisulfane | -1.2 |
Most positive difference | H2S2 | Disulfane | -0.6 |