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/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 0.92 | 0.94 | 0.96 | 0.98 | 1.00 | 1.02 | 1.04 | 1.06 | 1.08 | 1.10 | 1.12 | 1.14 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.034 | 0.092 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF- | hydrogen fluoride anion | 0.910 |
Highest value | FHF- | Hydrogen difluoride anion | 1.123 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 0.910 | 1 | 2 |
HF+ | hydrogen fluoride cation | 0.981 | 1 | 2 |
FHF- | Hydrogen difluoride anion | 1.123 | 1 | 2 |
1.123 | 1 | 3 |