Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.50 | 2.55 | 2.60 | 2.65 | 2.70 | 2.75 | 2.80 | 2.85 | 2.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.659 | 0.144 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaCl- | sodium chloride anion | 2.516 |
Highest value | NaCl+ | sodium chloride cation | 2.803 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaCl- | sodium chloride anion | 2.516 | 1 | 2 |
NaCl+ | sodium chloride cation | 2.803 | 1 | 2 |