Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/6-31+G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.792 | 0.031 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeS | beryllium sulfide | 1.749 |
Highest value | BeS+ | Beryllium monosulfide cation | 1.821 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeS- | Beryllium monosulfide anion | 1.805 | 1 | 2 |
BeS | beryllium sulfide | 1.749 | 1 | 2 |
BeS+ | Beryllium monosulfide cation | 1.821 | 1 | 2 |