Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-311G**
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0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.011 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DF | Hydrofluoric acid-d | 0.912 |
Highest value | HF- | hydrogen fluoride anion | 1.163 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.163 | 1 | 2 |
HF | Hydrogen fluoride | 0.912 | 1 | 2 |
HF+ | hydrogen fluoride cation | 0.994 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.912 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.955 | 1 | 2 |
0.955 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.128 | 1 | 2 |
1.128 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.949 | 2 | 3 |