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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
ROHF/daug-cc-pVDZ
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| 1.28 | 1.28 | 1.29 | 1.29 | 1.30 | 1.30 | 1.31 | 1.31 | 1.32 | 1.32 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.298 | 0.017 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCl- | hydrogen chloride anion | 1.281 |
| Highest value | HCl+ | hydrogen chloride cation | 1.316 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| HCl- | hydrogen chloride anion | 1.281 | 1 | 2 |
| HCl+ | hydrogen chloride cation | 1.316 | 1 | 2 |