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 |
B3PW91/cc-pVDZ
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 |
---|---|
1.753 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgH+ | magnesium monohydride cation | 1.668 |
Highest value | MgH- | magnesium monohydride anion | 1.920 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgH- | magnesium monohydride anion | 1.920 | 1 | 2 |
MgH | magnesium monohydride | 1.750 | 1 | 2 |
MgH+ | magnesium monohydride cation | 1.668 | 1 | 2 |
MgH2 | magnesium dihydride | 1.712 | 1 | 2 |
1.712 | 1 | 3 |