Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | 3.15 | 3.20 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.916 | 0.143 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.719 |
Highest value | Li2- | lithium diatomic anion | 3.125 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2- | lithium diatomic anion | 3.125 | 1 | 2 |
Li2 | Lithium diatomic | 2.719 | 1 | 2 |
Li3 | Lithium trimer | 2.779 | 1 | 2 |
2.779 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 3.003 | 1 | 2 |
3.003 | 1 | 3 | ||
3.003 | 2 | 3 |