Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/daug-cc-pVTZ
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
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15 | |||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.997 | 0.153 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.950 |
Highest value | O3H+ | protonated ozone | 1.858 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.966 | 1 | 2 |
OH | Hydroxyl radical | 0.971 | 1 | 2 |
OH+ | hydoxyl cation | 1.031 | 1 | 2 |
H2O- | water anion | 0.964 | 1 | 2 |
0.964 | 1 | 3 | ||
H2O | Water | 0.960 | 1 | 2 |
0.960 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.950 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.984 | 2 | 3 |
HOF | Hypofluorous acid | 0.969 | 1 | 2 |
HOCl | hypochlorous acid | 0.966 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 0.991 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.965 | 1 | 3 |
0.965 | 2 | 4 | ||
H2OO | water oxide | 0.968 | 1 | 3 |
0.968 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.963 | 2 | 4 |
NH2OH | hydroxylamine | 0.960 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.980 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.984 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.972 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.977 | 2 | 5 |
0.978 | 2 | 6 | ||
SiH3OH | silanol | 0.957 | 2 | 6 |
HOCO | Hydrocarboxyl radical | 0.964 | 2 | 4 |
O3H+ | protonated ozone | 1.858 | 2 | 4 |
HCOOH | Formic acid | 0.969 | 2 | 5 |
CH2FOH | fluoromethanol | 0.962 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.972 | 2 | 7 |
HNO3 | Nitric acid | 0.971 | 2 | 5 |
CH3C(OH)=NH | Ethaninidic acid | 0.967 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.962 | 3 | 9 |
C3H7OH | 1-Propanol | 0.960 | 4 | 12 |