Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.808 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 1.754 |
Highest value | MgSO4 | Magnesium Sulfate | 1.840 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg(OH)2 | Magnesium dihydroxide | 1.754 | 1 | 2 |
1.754 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.831 | 3 | 4 |
1.831 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.840 | 1 | 3 |
1.840 | 1 | 4 |