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/TZVP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.00 | 3.00 | 4.00 | 5.00 | 6.00 | 7.00 | 8.00 | 9.00 | 10.00 | 11.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
5.103 | 3.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg2- | magnesium diatomic anion | 2.828 |
Highest value | Mg2 | Magnesium diatomic | 9.432 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg2- | magnesium diatomic anion | 2.828 | 1 | 2 |
Mg2 | Magnesium diatomic | 9.432 | 1 | 2 |
Mg2+ | magnesium diatomic cation | 3.048 | 1 | 2 |