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 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.03 | 2.04 | 2.05 | 2.06 | 2.07 | 2.08 | 2.09 | 2.10 | 2.11 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.066 | 0.033 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS+ | aluminum monosulfide cation | 2.033 |
Highest value | AlS- | aluminum monosulfide anion | 2.099 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 2.099 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 2.033 | 1 | 2 |