Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | 3.15 | 3.20 | 3.25 | 3.30 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
3.008 | 0.155 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li3 | Lithium trimer | 2.898 |
Highest value | Li2- | lithium diatomic anion | 3.226 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2- | lithium diatomic anion | 3.226 | 1 | 2 |
Li3 | Lithium trimer | 2.898 | 1 | 2 |
2.898 | 1 | 3 |