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/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.822 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 1.738 |
Highest value | MgSO4 | Magnesium Sulfate | 1.894 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO | magnesium oxide | 1.767 | 1 | 2 |
MgOH | magnesium hydroxide | 1.758 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.738 | 1 | 2 |
1.738 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.893 | 3 | 5 |
1.893 | 3 | 4 | ||
MgSO4 | Magnesium Sulfate | 1.894 | 1 | 3 |
1.894 | 1 | 4 |