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 | 116.9 | 1.4 |
B2F4 | Diboron tetrafluoride | 117.3 | 115.4 | 1.9 |
BClF2 | Chlorodifluoroborane | 118.1 | 117.1 | 1.0 |
B3LYP/3-21G* for aFBF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BF3 | Borane, trifluoro- | -0.0 |
Most positive difference | B2F4 | Diboron tetrafluoride | 1.9 |