Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.71 | 1.71 | 1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.721 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgH2 | magnesium dihydride | 1.711 |
Highest value | MgH | magnesium monohydride | 1.742 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgH | magnesium monohydride | 1.742 | 1 | 2 |
MgH2 | magnesium dihydride | 1.711 | 1 | 2 |
1.711 | 1 | 3 |