Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-121G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.768 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgH+ | magnesium monohydride cation | 1.679 |
Highest value | MgH- | magnesium monohydride anion | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgH- | magnesium monohydride anion | 1.946 | 1 | 2 |
MgH | magnesium monohydride | 1.771 | 1 | 2 |
MgH+ | magnesium monohydride cation | 1.679 | 1 | 2 |
MgH2 | magnesium dihydride | 1.721 | 1 | 2 |
1.721 | 1 | 3 |