Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
45 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.079 | 0.295 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiOH | lithium hydroxide | 0.845 |
Highest value | HClO3 | Chloric Acid | 2.511 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiOH | lithium hydroxide | 0.845 | 1 | 3 |
HO2- | Hydroperoxy anion | 0.987 | 1 | 3 |
HO2 | Hydroperoxy radical | 1.052 | 1 | 3 |
HO2+ | Hydroperoxy cation | 1.096 | 1 | 3 |
HOF | Hypofluorous acid | 0.996 | 1 | 2 |
HOCl | hypochlorous acid | 1.005 | 1 | 2 |
HOI | Hypoiodous acid | 0.965 | 1 | 3 |
HOCH | hydroxycarbene | 1.007 | 2 | 4 |
H2OO | water oxide | 1.061 | 1 | 3 |
1.061 | 1 | 4 | ||
NH2OH | hydroxylamine | 1.009 | 2 | 3 |
H2POH | Phosphinous acid | 0.992 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.911 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 1.060 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 1.035 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 1.075 | 2 | 5 |
1.074 | 2 | 6 | ||
SiH3OH | silanol | 0.889 | 2 | 6 |
H5O2+ | Dihydroxonium ion | 1.254 | 1 | 2 |
1.254 | 1 | 3 | ||
1.000 | 2 | 4 | ||
1.000 | 2 | 5 | ||
1.000 | 3 | 6 | ||
1.000 | 3 | 7 | ||
O3H+ | protonated ozone | 2.048 | 2 | 4 |
HCOOH | Formic acid | 0.980 | 2 | 5 |
CH2FOH | fluoromethanol | 0.982 | 3 | 6 |
NH2CHOH+ | Formamide, O-protonated | 1.019 | 2 | 7 |
CH3OHH2O | methanol water dimer | 0.966 | 1 | 2 |
1.984 | 1 | 3 | ||
0.950 | 3 | 5 | ||
0.951 | 3 | 6 | ||
HNO3 | Nitric acid | 1.012 | 2 | 5 |
HClO3 | Chloric Acid | 2.511 | 2 | 5 |
H2NO3+ | Nitric Acid, Protonated | 1.013 | 3 | 5 |
1.013 | 4 | 6 | ||
NH2COOH | Carbamic acid | 0.995 | 4 | 7 |
CH3COOH | Acetic acid | 0.994 | 7 | 8 |
CHOCH2OH | hydroxy acetaldehyde | 0.996 | 3 | 5 |
C3H4O | allenol | 0.968 | 4 | 8 |
CH3C(OH)=NH | Ethaninidic acid | 1.002 | 4 | 9 |
CH2FCH2OH | 2-fluoroethanol | 0.981 | 3 | 9 |
C3H6O | Acetone enol | 0.987 | 4 | 10 |
C3H7OH | 1-Propanol | 0.973 | 4 | 12 |
HOCH2COOH | Hydroxyacetic acid | 0.997 | 3 | 9 |
0.991 | 5 | 8 | ||
C3H8O2 | 1,3-Propanediol | 0.972 | 6 | 8 |
0.980 | 7 | 9 | ||
C6H12O2 | Hexanoic acid | 0.976 | 7 | 20 |