Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/aug-cc-pVQZ
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4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.95 | 0.95 | 0.96 | 0.96 | 0.97 | 0.97 | 0.98 | 0.98 | 0.99 | 0.99 | 1.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.969 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.949 |
Highest value | COH+ | Carbon Monoxide, protonated | 0.990 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.965 | 1 | 2 |
OH | Hydroxyl radical | 0.971 | 1 | 2 |
H2O | Water | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.949 | 1 | 3 |
NOH | Hydroxyimidogen | 0.969 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.990 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.989 | 1 | 2 |