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(T)/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.26 | 2.27 | 2.27 | 2.28 | 2.28 | 2.29 | 2.29 | 2.30 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.283 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgS- | magnesium sulfide anion | 2.267 |
Highest value | MgS+ | magnesium sulfide cation | 2.299 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgS- | magnesium sulfide anion | 2.267 | 1 | 2 |
MgS+ | magnesium sulfide cation | 2.299 | 1 | 2 |