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/STO-3G
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.139 | 0.223 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2F2 | Hydrogen fluoride dimer | 0.992 |
Highest value | HF- | hydrogen fluoride anion | 1.715 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.715 | 1 | 2 |
HF | Hydrogen fluoride | 0.995 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.071 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.995 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 1.011 | 1 | 2 |
1.011 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.175 | 1 | 2 |
1.175 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 1.023 | 2 | 3 |
H2F2 | Hydrogen fluoride dimer | 1.006 | 1 | 4 |
1.503 | 1 | 2 | ||
0.992 | 2 | 3 |