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 | 83.5 | 2.7 |
BrF5 | bromine pentafluoride | 84.8 | 82.4 | 2.4 |
BrF5 | bromine pentafluoride | 89.5 | 89.0 | 0.5 |
mPW1PW91/6-31G for aFBrF
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-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BrF5 | bromine pentafluoride | 0.5 |
Most positive difference | BrF3 | Bromine trifluoride | 2.7 |