Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/STO-3G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.631 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 1.465 |
Highest value | LiO2 | Lithium dioxide | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiO- | lithium oxide anion | 1.551 | 1 | 2 |
LiO | lithium oxide | 1.665 | 1 | 2 |
LiOH | lithium hydroxide | 1.465 | 1 | 2 |
Li2O | dilithium oxide | 1.568 | 1 | 2 |
1.568 | 1 | 3 | ||
Li2O+ | dilithium oxide cation | 1.703 | 1 | 2 |
1.703 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.729 | 1 | 2 |
1.729 | 1 | 3 |