Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2p)
70 | ||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.50 | 1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.113 | 0.436 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.958 |
Highest value | C3H7OH | 1-Propanol | 3.769 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.983 | 1 | 2 |
OH+ | hydoxyl cation | 1.046 | 1 | 2 |
H2O- | water anion | 1.050 | 1 | 2 |
1.050 | 1 | 3 | ||
H2O | Water | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
H2O+ | water cation | 1.013 | 1 | 2 |
1.013 | 1 | 3 | ||
HDO | Water-d1 | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.958 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.986 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.959 | 1 | 3 |
COH | Hydroxymethylidyne | 1.004 | 2 | 3 |
MgOH | magnesium hydroxide | 0.962 | 1 | 3 |
SOH | Sulfur Hydroxide | 0.976 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.993 | 2 | 3 |
KOH | Potassium hydroxide | 0.964 | 2 | 3 |
HOF | Hypofluorous acid | 0.980 | 1 | 2 |
HOCl | hypochlorous acid | 0.976 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.001 | 1 | 2 |
HOBr | Hypobromous acid | 0.975 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.975 | 1 | 3 |
0.975 | 2 | 4 | ||
H2OO | water oxide | 0.979 | 1 | 3 |
0.979 | 1 | 4 | ||
HOSH | hydrogen thioperoxide | 0.973 | 2 | 4 |
CH2OH | Hydroxymethyl radical | 0.970 | 2 | 5 |
CH2OH+ | hydroxymethyl cation | 0.991 | 2 | 5 |
NH2OH | hydroxylamine | 0.970 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 0.990 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.992 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.982 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.986 | 2 | 5 |
0.988 | 2 | 6 | ||
SiH3OH | silanol | 0.966 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.209 | 1 | 2 |
1.209 | 1 | 3 | ||
0.975 | 2 | 4 | ||
0.976 | 2 | 5 | ||
0.975 | 3 | 6 | ||
0.976 | 3 | 7 | ||
HOCO | Hydrocarboxyl radical | 0.974 | 2 | 4 |
O3H+ | protonated ozone | 1.930 | 2 | 4 |
HCOOH | Formic acid | 0.979 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.960 | 2 | 4 |
0.960 | 3 | 5 | ||
H2COO | Dioxymethyl radical | 2.043 | 1 | 3 |
1.991 | 1 | 4 | ||
H2COO+ | dioxymethyl cation | 2.057 | 1 | 3 |
1.972 | 1 | 4 | ||
HOCHNH | hydroxymethylimine | 0.970 | 2 | 5 |
CH2COH+ | ketene, protonated | 0.995 | 3 | 6 |
CH2FOH | fluoromethanol | 0.971 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.981 | 2 | 7 |
NH2CH2OH | aminomethanol | 0.970 | 3 | 8 |
C2H4OH+ | ethylene oxide, protonated | 0.985 | 1 | 2 |
CH3CH2OH | Ethanol | 0.969 | 3 | 4 |
HNO3 | Nitric acid | 0.980 | 2 | 5 |
HClO3 | Chloric Acid | 2.484 | 2 | 5 |
HOCH2CN | cyanomethanol | 0.971 | 3 | 6 |
H3AlO3 | Aluminum hydroxide | 0.965 | 2 | 5 |
0.965 | 3 | 6 | ||
0.965 | 4 | 7 | ||
CH3COOH | Acetic acid | 0.978 | 7 | 8 |
CH3C(OH)=NH | Ethaninidic acid | 0.977 | 4 | 9 |
CH2C(OH)NH2 | 1-amino vinyl alchohol | 0.970 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.971 | 3 | 9 |
C3H6O | Acetone enol | 0.972 | 4 | 10 |
CH3CHOHCH3 | Isopropyl alcohol | 0.970 | 4 | 12 |
C3H7OH | 1-Propanol | 3.769 | 4 | 12 |
H2SO4 | Sulfuric acid | 0.977 | 5 | 6 |
0.977 | 4 | 7 | ||
C4H10O | Ethanol, 1,1-dimethyl- | 0.971 | 14 | 15 |