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 | 85.8 | 0.4 |
BrF5 | bromine pentafluoride | 84.8 | 84.5 | 0.3 |
BrF5 | bromine pentafluoride | 89.5 | 89.5 | 0.0 |
PBE1PBE/6-31G* for aFBrF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | 0.4 | 0.45 | 0.5 | 0.55 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BrF5 | bromine pentafluoride | 0.0 |
Most positive difference | BrF3 | Bromine trifluoride | 0.4 |