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 | 98.0 | 0.3 |
H2S2 | Disulfane | 97.9 | 97.7 | 0.2 |
HSSSH | trisulfane | 97.2 | 97.4 | -0.2 |
HSSSH | trisulfane | 97.4 | 97.4 | -0.1 |
MP2=FULL/cc-pVDZ for aHSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.25 | -0.2 | -0.15 | -0.1 | -0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSSSH | trisulfane | -0.2 |
Most positive difference | CH3SSH | Hydrogen methyl disulfide | 0.3 |