Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.822 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrF+ | bromine fluoride cation | 1.696 |
Highest value | BrF- | bromine fluoride anion | 2.317 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrF- | bromine fluoride anion | 2.317 | 1 | 2 |
BrF | Bromine monofluoride | 1.769 | 1 | 2 |
BrF+ | bromine fluoride cation | 1.696 | 1 | 2 |
BrF3 | Bromine trifluoride | 1.747 | 1 | 2 |
1.820 | 1 | 3 | ||
1.820 | 1 | 4 | ||
BrF5 | bromine pentafluoride | 1.732 | 1 | 2 |
1.784 | 1 | 3 | ||
1.784 | 1 | 4 | ||
1.784 | 1 | 5 | ||
1.784 | 1 | 6 |