Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.65 | 1.66 | 1.66 | 1.67 | 1.67 | 1.68 | 1.68 | 1.69 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.674 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgF+ | magnesium fluoride cation | 1.653 |
Highest value | MgF2 | Magnesium fluoride | 1.684 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgF+ | magnesium fluoride cation | 1.653 | 1 | 2 |
MgF2 | Magnesium fluoride | 1.684 | 1 | 2 |
1.684 | 1 | 3 |