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/LANL2DZ
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.272 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgS | magnesium sulfide | 2.200 |
Highest value | MgS+ | magnesium sulfide cation | 2.341 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgS- | magnesium sulfide anion | 2.276 | 1 | 2 |
MgS | magnesium sulfide | 2.200 | 1 | 2 |
MgS+ | magnesium sulfide cation | 2.341 | 1 | 2 |