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/CEP-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
3.00 | 3.50 | 4.00 | 4.50 | 5.00 | 5.50 | 6.00 | 6.50 | 7.00 | 7.50 | 8.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
4.837 | 1.900 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg2+ | magnesium diatomic cation | 3.164 |
Highest value | Mg2 | Magnesium diatomic | 7.494 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg2- | magnesium diatomic anion | 3.852 | 1 | 2 |
Mg2 | Magnesium diatomic | 7.494 | 1 | 2 |
Mg2+ | magnesium diatomic cation | 3.164 | 1 | 2 |