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 |
---|---|---|---|---|
CH3Cl | Methyl chloride | 110.8 | 110.4 | 0.4 |
CH3SH | Methanethiol | 110.3 | 108.6 | 1.7 |
H2CS | Thioformaldehyde | 116.5 | 115.3 | 1.2 |
CH2Cl | chloromethyl radical | 122.6 | 124.5 | -1.9 |
B3LYP/cc-pV(D+d)Z for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl | chloromethyl radical | -1.9 |
Most positive difference | CH3SH | Methanethiol | 1.7 |