Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/CEP-31G
5 | |||||||||||||||||||||||||
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3 | |||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.95 | 3.00 | 3.05 | 3.10 | 3.15 | 3.20 | 3.25 | 3.30 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
3.117 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.962 |
Highest value | Li3+ | Lithium trimer cation | 3.236 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2 | Lithium diatomic | 2.962 | 1 | 2 |
Li3 | Lithium trimer | 3.016 | 1 | 2 |
3.016 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 3.236 | 1 | 2 |
3.236 | 1 | 3 | ||
3.236 | 2 | 3 |