Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.65 | 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 |
---|---|
2.876 | 0.129 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.693 |
Highest value | Li3+ | Lithium trimer cation | 3.002 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2 | Lithium diatomic | 2.693 | 1 | 2 |
Li3 | Lithium trimer | 2.779 | 1 | 2 |
2.779 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 3.002 | 1 | 2 |
3.002 | 1 | 3 | ||
3.002 | 2 | 3 |