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 | 98.9 | -0.6 |
H2S2 | Disulfane | 97.9 | 98.4 | -0.6 |
CCSD(T)/6-31G** for aHSS
10 | ||||||||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | -0.6 |
Most positive difference | H2S2 | Disulfane | -0.6 |