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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.754 | 0.021 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgO | magnesium oxide | 1.706 |
Highest value | MgOH | magnesium hydroxide | 1.778 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO | magnesium oxide | 1.706 | 1 | 2 |
MgOH | magnesium hydroxide | 1.778 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.748 | 1 | 2 |
1.748 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.755 | 3 | 4 |
1.755 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.772 | 1 | 3 |
1.772 | 1 | 4 |