Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/cc-pCVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.28 | 1.29 | 1.29 | 1.30 | 1.30 | 1.31 | 1.31 | 1.32 | 1.32 | 1.33 | 1.33 | 1.34 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.316 | 0.017 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.289 |
Highest value | HCl+ | hydrogen chloride cation | 1.334 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl | Hydrogen chloride | 1.289 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.334 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.321 | 1 | 2 |
1.321 | 1 | 3 |