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/TZVP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.823 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 1.757 |
Highest value | MgO- | magnesium oxide anion | 1.940 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO- | magnesium oxide anion | 1.940 | 1 | 2 |
MgO | magnesium oxide | 1.780 | 1 | 2 |
MgO+ | magnesium oxide cation | 1.828 | 1 | 2 |
MgOH | magnesium hydroxide | 1.775 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.757 | 1 | 2 |
1.757 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.841 | 3 | 4 |
1.841 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.856 | 1 | 3 |
1.856 | 1 | 4 |