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 |
---|---|---|---|---|
CHF2Cl | difluorochloromethane | 110.1 | 109.6 | 0.5 |
CFCl3 | Trichloromonofluoromethane | 108.4 | 108.8 | -0.4 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.3 | 0.1 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 110.2 | 0.1 |
CH2FCl | fluorochloromethane | 110.1 | 111.1 | -1.0 |
CHFClBr | fluorochlorobromomethane | 109.9 | 109.8 | 0.1 |
CFCl | chlorofluoromethylene | 107.6 | 108.3 | -0.7 |
PBEPBE/Def2TZVPP for aFCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2FCl | fluorochloromethane | -1.0 |
Most positive difference | CHF2Cl | difluorochloromethane | 0.5 |