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 | 108.1 | 1.3 |
CH3CH2SH | ethanethiol | 104.9 | 111.1 | -6.2 |
CH3CH2SH | ethanethiol | 109.3 | 108.1 | 1.1 |
C3H6S3 | 1,3,5-Trithiane | 112.8 | 106.3 | 6.5 |
C3H6S3 | 1,3,5-Trithiane | 107.5 | 109.3 | -1.8 |
H2CS | Thioformaldehyde | 121.7 | 121.6 | 0.2 |
CH3SSH | Hydrogen methyl disulfide | 106.6 | 105.4 | 1.2 |
CH3SSH | Hydrogen methyl disulfide | 110.1 | 109.6 | 0.5 |
MP3=FULL/3-21G for aHCS
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0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -6.2 |
Most positive difference | C3H6S3 | 1,3,5-Trithiane | 6.5 |