Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/3-21G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.378 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BF3+ | boron trifluoride cation | 1.289 |
Highest value | BF3+ | boron trifluoride cation | 1.676 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BF2 | Boron difluoride radical | 1.341 | 1 | 2 |
1.341 | 1 | 3 | ||
BF3+ | boron trifluoride cation | 1.676 | 1 | 2 |
1.289 | 1 | 3 | ||
1.289 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.345 | 1 | 3 |
1.345 | 1 | 4 | ||
NH3BF3 | Amminetrifluoroboron | 1.385 | 2 | 3 |
1.385 | 2 | 4 | ||
1.385 | 2 | 5 |