Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.114 | 0.201 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.919 |
Highest value | HF- | hydrogen fluoride anion | 1.524 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.524 | 1 | 2 |
HF | Hydrogen fluoride | 0.919 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.006 | 1 | 2 |
FHF- | Hydrogen difluoride anion | 1.139 | 1 | 2 |
1.139 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.960 | 2 | 3 |