Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/STO-3G
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.409 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.247 |
Highest value | O2-- | dioxygen dianion | 1.544 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.544 | 1 | 2 |
O2- | oxygen diatomic anion | 1.376 | 1 | 2 |
O2 | Oxygen diatomic | 1.285 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.247 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.450 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.378 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.353 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.473 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.394 | 1 | 2 |
H2OO | water oxide | 1.490 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.497 | 1 | 2 |
O3 | Ozone | 1.357 | 1 | 2 |
1.357 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.374 | 2 | 3 |
NaO2 | Sodium superoxide | 1.399 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.307 | 1 | 2 |
ClOO | chloroperoxy radical | 1.306 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.291 | 2 | 3 |
O3H+ | protonated ozone | 1.456 | 1 | 2 |
1.309 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.490 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.458 | 1 | 2 |
1.458 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.465 | 2 | 3 |
CH3OO | methylperoxy radical | 1.382 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.309 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.472 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.477 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.448 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.377 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.380 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.483 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.428 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.471 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.467 | 1 | 3 |