Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
PBE1PBE/aug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.869 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.726 |
Highest value | Li3+ | Lithium trimer cation | 2.977 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2 | Lithium diatomic | 2.726 | 1 | 2 |
Li3 | Lithium trimer | 2.779 | 1 | 2 |
2.779 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 2.977 | 1 | 2 |
2.977 | 1 | 3 | ||
2.977 | 2 | 3 |