Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/daug-cc-pVTZ
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
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15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.007 | 0.160 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.961 |
Highest value | O3H+ | protonated ozone | 1.964 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.976 | 1 | 2 |
OH | Hydroxyl radical | 0.986 | 1 | 2 |
OH+ | hydoxyl cation | 1.052 | 1 | 2 |
H2O- | water anion | 0.978 | 1 | 2 |
0.978 | 1 | 3 | ||
H2O | Water | 0.972 | 1 | 2 |
0.972 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.961 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.996 | 2 | 3 |
HOF | Hypofluorous acid | 0.983 | 1 | 2 |
HOCl | hypochlorous acid | 0.979 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.004 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.978 | 1 | 3 |
0.978 | 2 | 4 | ||
H2OO | water oxide | 0.980 | 1 | 3 |
0.980 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.975 | 2 | 4 |
NH2OH | hydroxylamine | 0.973 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.993 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.995 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.985 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.988 | 2 | 5 |
0.990 | 2 | 6 | ||
SiH3OH | silanol | 0.968 | 2 | 6 |
HOCO | Hydrocarboxyl radical | 0.976 | 2 | 4 |
O3H+ | protonated ozone | 1.964 | 2 | 4 |
HCOOH | Formic acid | 0.981 | 2 | 5 |
CH2FOH | fluoromethanol | 0.974 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.984 | 2 | 7 |
CH3CH2OH | Ethanol | 0.971 | 3 | 4 |
HNO3 | Nitric acid | 0.982 | 2 | 5 |
H3AlO3 | Aluminum hydroxide | 0.967 | 2 | 5 |
0.967 | 3 | 6 | ||
0.967 | 4 | 7 | ||
CH3C(OH)=NH | Ethaninidic acid | 0.979 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.973 | 3 | 9 |
C3H7OH | 1-Propanol | 0.971 | 4 | 12 |