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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.076 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgS | magnesium sulfide | 1.999 |
Highest value | MgS+ | magnesium sulfide cation | 2.139 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgS- | magnesium sulfide anion | 2.090 | 1 | 2 |
MgS | magnesium sulfide | 1.999 | 1 | 2 |
MgS+ | magnesium sulfide cation | 2.139 | 1 | 2 |