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 |
---|---|---|---|---|
BrF3 | Bromine trifluoride | 86.2 | 86.3 | -0.1 |
BrF5 | bromine pentafluoride | 84.8 | 84.9 | -0.1 |
BrF5 | bromine pentafluoride | 89.5 | 89.6 | -0.0 |
B3LYP/6-31G** for aFBrF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 0 | 0.02 | 0.04 | 0.06 | 0.08 | 0.1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BrF5 | bromine pentafluoride | -0.1 |
Most positive difference | BrF5 | bromine pentafluoride | -0.0 |