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 |
---|---|---|---|---|
CF3Br | Bromotrifluoromethane | 108.8 | 108.4 | 0.5 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 111.7 | 0.4 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 107.9 | -0.5 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.2 | -0.8 |
CF2 | Difluoromethylene | 104.9 | 103.8 | 1.1 |
MP4/aug-cc-pVDZ for aFCF
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 | CF3OF | Trifluoromethylhypofluorite | -0.8 |
Most positive difference | CF2 | Difluoromethylene | 1.1 |