Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.27 | 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 |
---|---|
1.302 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.276 |
Highest value | HCl+ | hydrogen chloride cation | 1.317 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl | Hydrogen chloride | 1.276 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.317 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.307 | 1 | 2 |
1.307 | 1 | 3 |