Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31G*
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1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.331 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.112 |
Highest value | O2-- | dioxygen dianion | 1.583 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.583 | 1 | 2 |
O2- | oxygen diatomic anion | 1.336 | 1 | 2 |
O2 | Oxygen diatomic | 1.203 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.112 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.499 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.316 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.224 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.434 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.296 | 1 | 2 |
H2OO | water oxide | 1.522 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.439 | 1 | 2 |
O3- | Ozone anion | 1.341 | 1 | 2 |
1.341 | 1 | 3 | ||
O3 | Ozone | 1.249 | 1 | 2 |
1.249 | 1 | 3 | ||
O3+ | Ozone cation | 1.207 | 1 | 2 |
1.207 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.334 | 2 | 3 |
NaO2 | Sodium superoxide | 1.336 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.201 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.139 | 1 | 2 |
ClOO | chloroperoxy radical | 1.194 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.175 | 2 | 3 |
O3H+ | protonated ozone | 1.374 | 1 | 2 |
1.176 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.482 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.410 | 1 | 2 |
1.410 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.464 | 2 | 3 |
CH3OO | methylperoxy radical | 1.308 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.197 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.433 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.260 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.330 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.307 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.445 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.387 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.423 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.401 | 1 | 3 |