Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
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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 |
---|---|
1.106 | 0.477 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | KOH | Potassium hydroxide | 0.932 |
Highest value | H2SO4 | Sulfuric acid | 2.982 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.937 | 1 | 2 |
OH+ | hydoxyl cation | 0.957 | 1 | 2 |
H2O- | water anion | 1.050 | 1 | 2 |
1.050 | 1 | 3 | ||
H2O+ | water cation | 0.967 | 1 | 2 |
0.967 | 1 | 3 | ||
LiOH | lithium hydroxide | 0.932 | 1 | 3 |
HO2 | Hydroperoxy radical | 0.957 | 1 | 3 |
HO2+ | Hydroperoxy cation | 0.975 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.942 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.958 | 2 | 3 |
KOH | Potassium hydroxide | 0.932 | 2 | 3 |
HOF | Hypofluorous acid | 0.946 | 1 | 2 |
HOCl | hypochlorous acid | 0.947 | 1 | 2 |
H2OO | water oxide | 0.959 | 1 | 3 |
0.959 | 1 | 4 | ||
NH2OH | hydroxylamine | 0.950 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.942 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.961 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.956 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.969 | 2 | 5 |
0.969 | 2 | 6 | ||
SiH3OH | silanol | 0.944 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.122 | 1 | 2 |
1.122 | 1 | 3 | ||
0.961 | 2 | 4 | ||
0.962 | 2 | 5 | ||
0.961 | 3 | 6 | ||
0.962 | 3 | 7 | ||
HOCO+ | Hydrocarboxyl cation | 0.963 | 2 | 4 |
O3H+ | protonated ozone | 2.008 | 2 | 4 |
HCOOH | Formic acid | 0.948 | 2 | 5 |
Be(OH)2 | Beryllium hydroxide | 0.942 | 2 | 4 |
0.942 | 3 | 5 | ||
HOCHNH | hydroxymethylimine | 0.953 | 2 | 5 |
CH2FOH | fluoromethanol | 0.949 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 0.956 | 2 | 7 |
HCO3- | bicarbonate anion | 0.950 | 2 | 3 |
HNO3 | Nitric acid | 0.954 | 2 | 5 |
HClO3 | Chloric Acid | 2.499 | 2 | 5 |
CH3COOH | Acetic acid | 0.952 | 7 | 8 |
CHOCH2OH | hydroxy acetaldehyde | 0.950 | 3 | 5 |
CH2FCH2OH | 2-fluoroethanol | 0.949 | 3 | 9 |
C3H7OH | 1-Propanol | 0.947 | 4 | 12 |
HOONO2 | peroxy nitric acid | 0.946 | 3 | 6 |
H2SO4 | Sulfuric acid | 2.982 | 4 | 7 |
2.982 | 5 | 6 |