Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/3-21G
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1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.494 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.238 |
Highest value | O2-- | dioxygen dianion | 1.698 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.698 | 1 | 2 |
O2- | oxygen diatomic anion | 1.447 | 1 | 2 |
O2 | Oxygen diatomic | 1.320 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.238 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.592 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.425 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.420 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.551 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.436 | 1 | 2 |
H2OO | water oxide | 1.640 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.550 | 1 | 2 |
O3 | Ozone | 1.655 | 1 | 2 |
1.352 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.463 | 2 | 3 |
NaO2 | Sodium superoxide | 1.464 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.397 | 1 | 2 |
ClOO | chloroperoxy radical | 1.424 | 2 | 3 |
CH2O2 | Dioxirane | 1.609 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.573 | 2 | 3 |
CH3OO | methylperoxy radical | 1.466 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.378 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.545 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.548 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.496 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.487 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.466 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.542 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.507 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.549 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.475 | 1 | 2 |
1.475 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.546 | 1 | 3 |