Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/6-31G*
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 |
---|---|
1.801 | 0.042 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgO | magnesium oxide | 1.745 |
Highest value | MgCO3 | Magnesium Carbonate | 1.867 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgO- | magnesium oxide anion | 1.781 | 1 | 2 |
MgO | magnesium oxide | 1.745 | 1 | 2 |
MgO+ | magnesium oxide cation | 1.816 | 1 | 2 |
MgOH | magnesium hydroxide | 1.777 | 1 | 2 |
Mg(OH)2 | Magnesium dihydroxide | 1.777 | 1 | 2 |
1.777 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.867 | 3 | 4 |
1.867 | 3 | 5 |