Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
BLYP/3-21G*
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.90 | 3.00 | 3.10 | 3.20 | 3.30 | 3.40 | 3.50 | 3.60 | 3.70 | 3.80 | 3.90 | 4.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
3.411 | 0.352 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg2+ | magnesium diatomic cation | 2.980 |
Highest value | Mg2- | magnesium diatomic anion | 3.843 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Mg2- | magnesium diatomic anion | 3.843 | 1 | 2 |
Mg2 | Magnesium diatomic | 3.408 | 1 | 2 |
Mg2+ | magnesium diatomic cation | 2.980 | 1 | 2 |