Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
mPW1PW91/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | 1.86 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.822 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 1.776 |
Highest value | MgSO4 | Magnesium Sulfate | 1.848 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg(OH)2 | Magnesium dihydroxide | 1.776 | 1 | 2 |
1.776 | 1 | 3 | ||
MgCO3 | Magnesium Carbonate | 1.842 | 3 | 4 |
1.842 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.848 | 1 | 3 |
1.848 | 1 | 4 |