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/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.193 | 0.316 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.963 |
Highest value | HF- | hydrogen fluoride anion | 1.736 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.736 | 1 | 2 |
HF | Hydrogen fluoride | 0.963 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.066 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.006 | 2 | 3 |