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 |
---|---|---|---|---|
BF3 | Borane, trifluoro- | 120.0 | 120.0 | 0.0 |
BHF2 | Difluoroborane | 118.3 | 118.4 | -0.1 |
BClF2 | Chlorodifluoroborane | 118.1 | 119.4 | -1.3 |
BLYP/6-31G(2df,p) for aFBF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BClF2 | Chlorodifluoroborane | -1.3 |
Most positive difference | BF3 | Borane, trifluoro- | 0.0 |