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/TZVP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.323 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.249 |
Highest value | NH3BF3 | Amminetrifluoroboron | 1.370 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF | Boron monofluoride | 1.267 | 1 | 2 |
BF2 | Boron difluoride radical | 1.308 | 1 | 2 |
1.308 | 1 | 3 | ||
BF3 | Borane, trifluoro- | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
1.312 | 1 | 4 | ||
BF3+ | boron trifluoride cation | 1.249 | 1 | 2 |
1.356 | 1 | 3 | ||
1.356 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.312 | 1 | 3 |
1.312 | 1 | 4 | ||
NH3BF3 | Amminetrifluoroboron | 1.370 | 2 | 3 |
1.370 | 2 | 4 | ||
1.370 | 2 | 5 |