Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | 1.75 | 1.76 | 1.76 | 1.77 | 1.77 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.753 | 0.022 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgF+ | magnesium fluoride cation | 1.721 |
Highest value | MgF2 | Magnesium fluoride | 1.768 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgF+ | magnesium fluoride cation | 1.721 | 1 | 2 |
MgF2 | Magnesium fluoride | 1.768 | 1 | 2 |
1.768 | 1 | 3 |