Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.94 | 1.94 | 1.95 | 1.95 | 1.96 | 1.96 | 1.97 | 1.97 | 1.98 | 1.98 | 1.99 | 1.99 | 2.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.963 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS+ | aluminum monosulfide cation | 1.944 |
Highest value | AlS- | aluminum monosulfide anion | 1.995 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 1.995 | 1 | 2 |
AlS | Aluminum sulfide | 1.949 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 1.944 | 1 | 2 |