Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/SDD
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.20 | 2.22 | 2.24 | 2.26 | 2.28 | 2.30 | 2.32 | 2.34 | 2.36 | 2.38 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.286 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgS | magnesium sulfide | 2.216 |
Highest value | MgS+ | magnesium sulfide cation | 2.361 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgS- | magnesium sulfide anion | 2.283 | 1 | 2 |
MgS | magnesium sulfide | 2.216 | 1 | 2 |
MgS+ | magnesium sulfide cation | 2.361 | 1 | 2 |