Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.34 | 2.36 | 2.38 | 2.40 | 2.42 | 2.44 | 2.46 | 2.48 | 2.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.403 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaCl | Sodium Chloride | 2.341 |
Highest value | NaCl- | sodium chloride anion | 2.465 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaCl- | sodium chloride anion | 2.465 | 1 | 2 |
NaCl | Sodium Chloride | 2.341 | 1 | 2 |