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 | 98.5 | -0.2 |
H2S2 | Disulfane | 97.9 | 98.0 | -0.1 |
CCSD(T)=FULL/cc-pCVTZ for aHSS
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | -0.18 | -0.16 | -0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 2.77555756156289E-17 | 0.02 | 0.04 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -0.2 |
Most positive difference | H2S2 | Disulfane | -0.1 |