Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/3-21G*
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.158 | 0.282 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.978 |
Highest value | HF- | hydrogen fluoride anion | 1.922 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.922 | 1 | 2 |
HF | Hydrogen fluoride | 0.978 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.083 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.979 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 1.018 | 1 | 2 |
1.018 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.200 | 1 | 2 |
1.200 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 1.024 | 2 | 3 |