Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/daug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.27 | 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 |
---|---|
1.315 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.280 |
Highest value | NH4Cl | Ammonium chloride | 1.358 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 1.292 | 1 | 2 |
HCl | Hydrogen chloride | 1.280 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.322 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.322 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.358 | 2 | 6 |