Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.65 | 2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.841 | 0.130 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2 | Lithium diatomic | 2.697 |
Highest value | Li3+ | Lithium trimer cation | 2.971 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Li2 | Lithium diatomic | 2.697 | 1 | 2 |
Li3 | Lithium trimer | 2.719 | 1 | 2 |
2.719 | 1 | 3 | ||
Li3+ | Lithium trimer cation | 2.971 | 1 | 2 |
2.971 | 1 | 3 | ||
2.971 | 2 | 3 |