Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/TZVP
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.74 | 1.75 | 1.75 | 1.76 | 1.76 | 1.77 | 1.77 | 1.78 | 1.78 | 1.79 | 1.79 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.773 | 0.017 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgF+ | magnesium fluoride cation | 1.748 |
Highest value | MgF2 | Magnesium fluoride | 1.785 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgF+ | magnesium fluoride cation | 1.748 | 1 | 2 |
MgF2 | Magnesium fluoride | 1.785 | 1 | 2 |
1.785 | 1 | 3 |