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(T)=FULL/aug-cc-pVQZ
35 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.048 | 0.258 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.946 |
Highest value | H2COO | Dioxymethyl radical | 2.021 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.964 | 1 | 2 |
H2O | Water | 0.958 | 1 | 2 |
0.958 | 1 | 3 | ||
H3O+ | hydronium cation | 0.975 | 1 | 2 |
0.975 | 1 | 3 | ||
0.975 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.947 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.970 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.009 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.946 | 1 | 3 |
NOH | Hydroxyimidogen | 0.968 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.015 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.989 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.980 | 2 | 3 |
HOF | Hypofluorous acid | 0.966 | 1 | 2 |
HOCl | hypochlorous acid | 0.963 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.987 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.962 | 1 | 3 |
0.962 | 2 | 4 | ||
H2OO | water oxide | 0.966 | 1 | 3 |
0.966 | 1 | 4 | ||
CH2OH+ | hydroxymethyl cation | 0.978 | 2 | 5 |
NH2OH | hydroxylamine | 0.958 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.977 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.962 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.969 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.974 | 2 | 5 |
0.975 | 2 | 6 | ||
SiH3OH | silanol | 0.955 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
0.964 | 2 | 4 | ||
0.965 | 2 | 5 | ||
0.964 | 3 | 6 | ||
0.965 | 3 | 7 | ||
O3H+ | protonated ozone | 1.953 | 2 | 4 |
HCOOH | Formic acid | 0.966 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.949 | 2 | 4 |
0.949 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.021 | 1 | 3 |
1.981 | 1 | 4 | ||
CH2COH+ | ketene, protonated | 0.981 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.959 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.969 | 2 | 7 |