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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 | |
PBEPBE/daug-cc-pVDZ
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| 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | 1.37 | 1.38 | 1.39 | 1.40 | 1.41 | 1.42 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.349 | 0.034 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCl | Hydrogen chloride | 1.302 |
| Highest value | NH4Cl | Ammonium chloride | 1.409 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| HCl- | hydrogen chloride anion | 1.339 | 1 | 2 |
| HCl | Hydrogen chloride | 1.302 | 1 | 2 |
| HCl+ | hydrogen chloride cation | 1.347 | 1 | 2 |
| FClH+ | Chlorine fluoride, Cl-protonated | 1.348 | 2 | 3 |
| NH4Cl | Ammonium chloride | 1.409 | 2 | 6 |