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 | |||||||||||||||||||||||||||||||||||||
2.11 | 2.12 | 2.13 | 2.14 | 2.15 | 2.16 | 2.17 | 2.18 | 2.19 | 2.20 | 2.21 | 2.22 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.153 | 0.035 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlS+ | aluminum monosulfide cation | 2.117 |
Highest value | AlS- | aluminum monosulfide anion | 2.200 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlS- | aluminum monosulfide anion | 2.200 | 1 | 2 |
AlS | Aluminum sulfide | 2.140 | 1 | 2 |
AlS+ | aluminum monosulfide cation | 2.117 | 1 | 2 |