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/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | 2.55 | 2.60 | 2.65 | 2.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.451 | 0.174 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaCl | Sodium Chloride | 2.215 |
Highest value | NaCl- | sodium chloride anion | 2.626 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaCl- | sodium chloride anion | 2.626 | 1 | 2 |
NaCl | Sodium Chloride | 2.215 | 1 | 2 |
NaCl+ | sodium chloride cation | 2.513 | 1 | 2 |