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/aug-cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.50 | 2.55 | 2.60 | 2.65 | 2.70 | 2.75 | 2.80 | 2.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.654 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaCl- | sodium chloride anion | 2.513 |
Highest value | NaCl+ | sodium chloride cation | 2.795 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaCl- | sodium chloride anion | 2.513 | 1 | 2 |
NaCl+ | sodium chloride cation | 2.795 | 1 | 2 |