Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.819 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgO | magnesium oxide | 1.749 |
Highest value | MgSO4 | Magnesium Sulfate | 1.870 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO | magnesium oxide | 1.749 | 1 | 2 |
MgOH | magnesium hydroxide | 1.807 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.868 | 3 | 5 |
1.868 | 3 | 4 | ||
MgSO4 | Magnesium Sulfate | 1.870 | 1 | 3 |
1.870 | 1 | 4 |