Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
3.00 | 3.10 | 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 |
---|---|
3.577 | 0.366 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg2+ | magnesium diatomic cation | 3.069 |
Highest value | Mg2 | Magnesium diatomic | 3.916 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg2- | magnesium diatomic anion | 3.747 | 1 | 2 |
Mg2 | Magnesium diatomic | 3.916 | 1 | 2 |
Mg2+ | magnesium diatomic cation | 3.069 | 1 | 2 |