Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.96 | 0.98 | 1.00 | 1.02 | 1.04 | 1.06 | 1.08 | 1.10 | 1.12 | 1.14 | 1.16 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.055 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF+ | hydrogen fluoride cation | 0.979 |
Highest value | FHF- | Hydrogen difluoride anion | 1.122 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 0.996 | 1 | 2 |
HF+ | hydrogen fluoride cation | 0.979 | 1 | 2 |
FHF- | Hydrogen difluoride anion | 1.122 | 1 | 2 |
1.122 | 1 | 3 |