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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.1 | 0.0 |
CH3Cl | Methyl chloride | 110.8 | 110.6 | 0.1 |
CH2F2 | Methane, difluoro- | 112.8 | 113.5 | -0.7 |
B3LYPultrafine/aug-cc-pCVTZ for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2F2 | Methane, difluoro- | -0.7 |
Most positive difference | CH3Cl | Methyl chloride | 0.1 |