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 | 78.9 | 7.3 |
BrF5 | bromine pentafluoride | 84.8 | 80.2 | 4.6 |
BrF5 | bromine pentafluoride | 89.5 | 88.3 | 1.2 |
LSDA/STO-3G for aFBrF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BrF5 | bromine pentafluoride | 1.2 |
Most positive difference | BrF3 | Bromine trifluoride | 7.3 |