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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 109.4 | 109.2 | 0.2 |
CH3CH2SH | ethanethiol | 104.9 | 104.0 | 0.9 |
CH3CH2SH | ethanethiol | 109.3 | 109.2 | 0.1 |
H2CS | Thioformaldehyde | 121.7 | 122.0 | -0.2 |
LSDA/TZVP for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CS | Thioformaldehyde | -0.2 |
Most positive difference | CH3CH2SH | ethanethiol | 0.9 |