Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
5 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.711 | 0.151 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 1.537 |
Highest value | LiO+ | lithium oxide cation | 2.100 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiO- | lithium oxide anion | 1.597 | 1 | 2 |
LiO | lithium oxide | 1.676 | 1 | 2 |
LiO+ | lithium oxide cation | 2.100 | 1 | 2 |
LiOH | lithium hydroxide | 1.537 | 1 | 2 |
Li2O | dilithium oxide | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
Li2O+ | dilithium oxide cation | 1.744 | 1 | 2 |
1.744 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.757 | 1 | 2 |
1.757 | 1 | 3 |