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 |
---|---|---|---|---|
CH3SH | Methanethiol | 100.3 | 98.5 | 1.8 |
CH3CH2SH | ethanethiol | 96.2 | 98.8 | -2.6 |
CH3CHSHCH3 | 2-Propanethiol | 96.5 | 98.3 | -1.8 |
C3H7SH | 1-Propanethiol | 96.2 | 98.6 | -2.4 |
CH2SHCH2SH | 1,2-Ethanedithiol | 90.5 | 98.2 | -7.7 |
HF/CEP-31G for aHSC
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0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2SHCH2SH | 1,2-Ethanedithiol | -7.7 |
Most positive difference | CH3SH | Methanethiol | 1.8 |