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 | 117.5 | 0.8 |
B2F4 | Diboron tetrafluoride | 117.3 | 116.7 | 0.6 |
BClF2 | Chlorodifluoroborane | 118.1 | 118.6 | -0.5 |
mPW1PW91/6-31G for aFBF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BClF2 | Chlorodifluoroborane | -0.5 |
Most positive difference | BHF2 | Difluoroborane | 0.8 |