Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/Def2TZVPP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.730 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 1.579 |
Highest value | Li2CO3 | Lithium Carbonate | 1.829 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiO- | lithium oxide anion | 1.670 | 1 | 2 |
LiO | lithium oxide | 1.657 | 1 | 2 |
LiO+ | lithium oxide cation | 1.763 | 1 | 2 |
LiOH | lithium hydroxide | 1.579 | 1 | 2 |
Li2O | dilithium oxide | 1.610 | 1 | 2 |
1.610 | 1 | 3 | ||
Li2O+ | dilithium oxide cation | 1.778 | 1 | 2 |
1.778 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.748 | 1 | 2 |
1.748 | 1 | 3 | ||
Li2CO3 | Lithium Carbonate | 1.829 | 2 | 5 |
1.829 | 2 | 6 | ||
1.812 | 3 | 5 | ||
1.812 | 4 | 6 |