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/CEP-121G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
3.626 | 0.375 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg2+ | magnesium diatomic cation | 3.105 |
Highest value | Mg2 | Magnesium diatomic | 3.969 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg2- | magnesium diatomic anion | 3.805 | 1 | 2 |
Mg2 | Magnesium diatomic | 3.969 | 1 | 2 |
Mg2+ | magnesium diatomic cation | 3.105 | 1 | 2 |