Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVQZ
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
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30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.005 | 0.169 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Mg(OH)2 | Magnesium dihydroxide | 0.946 |
Highest value | H2OH2O | water dimer | 1.952 |
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 anion | 0.966 | 1 | 2 |
0.966 | 1 | 3 | ||
H2O | Water | 0.959 | 1 | 2 |
0.959 | 1 | 3 | ||
H2O+ | water cation | 1.000 | 1 | 2 |
1.000 | 1 | 3 | ||
H3O+ | hydronium cation | 0.977 | 1 | 2 |
0.977 | 1 | 3 | ||
0.977 | 1 | 4 | ||
LiOH | lithium hydroxide | 0.949 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.972 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.011 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.950 | 1 | 3 |
NOH | Hydroxyimidogen | 0.969 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 1.016 | 2 | 3 |
COH+ | Carbon Monoxide, protonated | 0.990 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.982 | 2 | 3 |
HOF | Hypofluorous acid | 0.968 | 1 | 2 |
HOCl | hypochlorous acid | 0.965 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.988 | 1 | 2 |
HOBr | Hypobromous acid | 0.965 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.964 | 1 | 3 |
0.964 | 2 | 4 | ||
H2O2+ | Hydrogen peroxide cation | 0.992 | 1 | 3 |
0.992 | 2 | 4 | ||
HOCH | hydroxycarbene | 0.965 | 2 | 4 |
H2OO | water oxide | 0.967 | 1 | 3 |
0.967 | 1 | 4 | ||
CH2OH+ | hydroxymethyl cation | 0.979 | 2 | 5 |
NH2OH | hydroxylamine | 0.959 | 2 | 3 |
H2POH | Phosphinous acid | 0.959 | 2 | 3 |
NH3OH+ | N-protonated hydroxylamine | 0.971 | 2 | 3 |
H2OH2O | water dimer | 0.965 | 1 | 2 |
1.952 | 1 | 3 | ||
0.958 | 2 | 4 | ||
0.960 | 3 | 5 | ||
0.960 | 3 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 0.975 | 2 | 5 |
0.976 | 2 | 6 | ||
SiH3OH | silanol | 0.957 | 2 | 6 |
CH3OH2+ | Methanol, protonated | 0.972 | 2 | 6 |
0.972 | 2 | 7 | ||
H5O2+ | Dihydroxonium ion | 1.195 | 1 | 2 |
1.195 | 1 | 3 | ||
0.965 | 2 | 4 | ||
0.966 | 2 | 5 | ||
0.965 | 3 | 6 | ||
0.966 | 3 | 7 | ||
O3H+ | protonated ozone | 1.910 | 2 | 4 |
HCOOH | Formic acid | 0.967 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.951 | 2 | 4 |
0.951 | 3 | 5 | ||
Mg(OH)2 | Magnesium dihydroxide | 0.946 | 2 | 4 |
0.946 | 3 | 5 | ||
HOCHNH | hydroxymethylimine | 0.967 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.982 | 3 | 6 |
CH2BOH | hydroxy(methylene)borane | 0.961 | 3 | 6 |
CH2FOH | fluoromethanol | 0.960 | 3 | 6 |
H2CONH2+ | protonated formamide | 0.970 | 2 | 7 |
NH2CHOH+ | Formamide, O-protonated | 0.971 | 2 | 7 |
HNO3 | Nitric acid | 0.970 | 2 | 5 |
H3AlO3 | Aluminum hydroxide | 0.954 | 2 | 5 |
0.954 | 3 | 6 | ||
0.954 | 4 | 7 |