Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.671 | 0.154 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgH+ | magnesium monohydride cation | 1.559 |
Highest value | MgH- | magnesium monohydride anion | 1.973 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgH- | magnesium monohydride anion | 1.973 | 1 | 2 |
MgH | magnesium monohydride | 1.655 | 1 | 2 |
MgH+ | magnesium monohydride cation | 1.559 | 1 | 2 |
MgH2 | magnesium dihydride | 1.584 | 1 | 2 |
1.584 | 1 | 3 |