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/cc-pVTZ
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 | 2.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.087 | 0.290 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DF | Hydrofluoric acid-d | 0.919 |
Highest value | H2F2 | Hydrogen fluoride dimer | 1.841 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.428 | 1 | 2 |
HF | Hydrogen fluoride | 0.919 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.007 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.919 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.972 | 1 | 2 |
0.972 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.963 | 2 | 3 |
H2F2 | Hydrogen fluoride dimer | 1.841 | 1 | 2 |
0.925 | 1 | 4 | ||
0.923 | 2 | 3 |