Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/6-31G*
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.745 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgF+ | magnesium fluoride cation | 1.699 |
Highest value | MgF- | magnesium fluoride anion | 1.805 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgF- | magnesium fluoride anion | 1.805 | 1 | 2 |
MgF | Magnesium monofluoride | 1.749 | 1 | 2 |
MgF+ | magnesium fluoride cation | 1.699 | 1 | 2 |
MgF2 | Magnesium fluoride | 1.735 | 1 | 2 |
1.735 | 1 | 3 |