Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/aug-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 | 1.37 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.321 | 0.020 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.283 |
Highest value | NH4Cl | Ammonium chloride | 1.359 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 1.331 | 1 | 2 |
HCl | Hydrogen chloride | 1.283 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.326 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.314 | 1 | 2 |
1.314 | 1 | 3 | ||
Cl2H+ | Chlorine, protonated | 1.317 | 2 | 3 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.326 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.359 | 2 | 6 |