Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311G*
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0.95 | 0.95 | 0.95 | 0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.962 | 0.006 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.951 |
Highest value | OH | Hydroxyl radical | 0.972 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.972 | 1 | 2 |
DO | Hydroxyl-d | 0.972 | 1 | 2 |
H2O | Water | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
D2O | Deuterium oxide | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
HDO | Water-d1 | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.952 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.971 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.951 | 1 | 3 |
NaOH | sodium hydroxide | 0.955 | 1 | 3 |
MgOH | magnesium hydroxide | 0.951 | 1 | 3 |
HOF | Hypofluorous acid | 0.969 | 1 | 2 |
HOCl | hypochlorous acid | 0.967 | 1 | 2 |
DOCl | Hypochlorous acid-d | 0.967 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.964 | 1 | 3 |
0.964 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.961 | 2 | 5 |
CH3OH | Methyl alcohol | 0.961 | 2 | 6 |
HNO2 | Nitrous acid | 0.968 | 1 | 2 |