Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31+G**
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.87 | 1.87 | 1.87 | 1.87 | 1.87 | 1.87 | 1.88 | 1.88 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.874 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgCO3 | Magnesium Carbonate | 1.873 |
Highest value | MgSO4 | Magnesium Sulfate | 1.875 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgCO3 | Magnesium Carbonate | 1.873 | 3 | 4 |
1.873 | 3 | 5 | ||
MgSO4 | Magnesium Sulfate | 1.875 | 1 | 3 |
1.875 | 1 | 4 |