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/6-31G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.22 | 2.23 | 2.23 | 2.24 | 2.24 | 2.25 | 2.25 | 2.26 | 2.26 | 2.27 | 2.27 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.248 | 0.020 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgS- | magnesium sulfide anion | 2.228 |
Highest value | MgS+ | magnesium sulfide cation | 2.268 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgS- | magnesium sulfide anion | 2.228 | 1 | 2 |
MgS+ | magnesium sulfide cation | 2.268 | 1 | 2 |