Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | 1.86 | 1.87 | 1.88 | 1.89 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.840 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgO | magnesium oxide | 1.801 |
Highest value | MgSO4 | Magnesium Sulfate | 1.876 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO | magnesium oxide | 1.801 | 1 | 2 |
MgOH | magnesium hydroxide | 1.809 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.807 | 1 | 2 |
1.807 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.870 | 3 | 4 |
1.870 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.876 | 1 | 3 |
1.876 | 1 | 4 |