Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/daug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.318 | 0.021 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.284 |
Highest value | NH4Cl | Ammonium chloride | 1.347 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 1.307 | 1 | 2 |
HCl | Hydrogen chloride | 1.284 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.327 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.327 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.347 | 2 | 6 |