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(2df,p)
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.904 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.732 |
Highest value | Li3+ | Lithium trimer cation | 3.026 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2 | Lithium diatomic | 2.732 | 1 | 2 |
Li3 | Lithium trimer | 2.806 | 1 | 2 |
2.806 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 3.026 | 1 | 2 |
3.026 | 1 | 3 | ||
3.026 | 2 | 3 |