Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/TZVP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
3.20 | 3.30 | 3.40 | 3.50 | 3.60 | 3.70 | 3.80 | 3.90 | 4.00 | 4.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
3.662 | 0.323 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Na2 | Sodium diatomic | 3.213 |
Highest value | Na2- | sodium diatomic anion | 3.960 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Na2- | sodium diatomic anion | 3.960 | 1 | 2 |
Na2 | Sodium diatomic | 3.213 | 1 | 2 |
Na2+ | sodium diatomic cation | 3.815 | 1 | 2 |