Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-121G*
5 | ||||||||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.059 | 0.154 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DF | Hydrofluoric acid-d | 0.931 |
Highest value | HF- | hydrogen fluoride anion | 1.435 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.435 | 1 | 2 |
HF | Hydrogen fluoride | 0.931 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.018 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.931 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.974 | 1 | 2 |
0.974 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.147 | 1 | 2 |
1.147 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.970 | 2 | 3 |