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 | 111.0 | -1.6 |
CH3CH2SH | ethanethiol | 104.9 | 106.4 | -1.5 |
CH3CH2SH | ethanethiol | 109.3 | 111.0 | -1.7 |
CH2SHCH2SH | 1,2-Ethanedithiol | 107.0 | 111.1 | -4.1 |
CH3SCH2CH3 | Ethane, (methylthio)- | 108.8 | 110.2 | -1.4 |
CH3SCH2CH3 | Ethane, (methylthio)- | 106.7 | 112.0 | -5.3 |
CH3SCH2CH3 | Ethane, (methylthio)- | 110.8 | 112.0 | -1.2 |
CH3SSCH3 | Disulfide, dimethyl | 108.9 | 107.8 | 1.1 |
H2CS | Thioformaldehyde | 121.7 | 124.0 | -2.2 |
CH3S | thiomethoxy | 110.0 | 108.5 | 1.5 |
HCS+ | Thioformyl cation | 180.0 | 180.0 | 0.0 |
LSDA/STO-3G for aHCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH2CH3 | Ethane, (methylthio)- | -5.3 |
Most positive difference | CH3S | thiomethoxy | 1.5 |