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/cc-pVDZ
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0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.194 | 0.532 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.957 |
Highest value | H2SO4 | Sulfuric acid | 2.858 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.987 | 1 | 2 |
OH | Hydroxyl radical | 0.979 | 1 | 2 |
OH+ | hydoxyl cation | 1.039 | 1 | 2 |
H2O | Water | 0.966 | 1 | 2 |
0.966 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.957 | 1 | 3 |
COH | Hydroxymethylidyne | 0.987 | 2 | 3 |
SOH | Sulfur Hydroxide | 0.972 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.992 | 2 | 3 |
HOF | Hypofluorous acid | 0.974 | 1 | 2 |
HOCl | hypochlorous acid | 0.973 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.000 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.971 | 1 | 3 |
0.971 | 2 | 4 | ||
H2OO | water oxide | 0.971 | 1 | 3 |
0.971 | 1 | 4 | ||
CH2OH+ | hydroxymethyl cation | 0.987 | 2 | 5 |
NH2OH | hydroxylamine | 0.966 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.986 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 1.745 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.991 | 2 | 6 |
SiH3OH | silanol | 0.965 | 2 | 6 |
HCOOH | Formic acid | 0.975 | 2 | 5 |
H2COO | Dioxymethyl radical | 2.042 | 1 | 3 |
1.997 | 1 | 4 | ||
CH2FOH | fluoromethanol | 0.968 | 3 | 6 |
HNO3 | Nitric acid | 0.976 | 2 | 5 |
HClO3 | Chloric Acid | 2.613 | 2 | 5 |
HOCH2CN | cyanomethanol | 0.967 | 3 | 6 |
CH3COOH | Acetic acid | 0.974 | 7 | 8 |
CHOCH2OH | hydroxy acetaldehyde | 0.974 | 3 | 5 |
CH3CHNOH | Acetaldoxime | 0.966 | 4 | 5 |
CH2FCH2OH | 2-fluoroethanol | 0.968 | 3 | 9 |
CH3CHOHCH3 | Isopropyl alcohol | 0.966 | 4 | 12 |
C3H7OH | 1-Propanol | 0.965 | 4 | 12 |
HOONO2 | peroxy nitric acid | 0.975 | 3 | 6 |
H2SO4 | Sulfuric acid | 2.858 | 4 | 7 |
2.858 | 5 | 6 |