Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/aug-cc-pVTZ
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1.05 | 1.10 | 1.15 | 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 |
---|---|
1.341 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.097 |
Highest value | H2OO | water oxide | 1.536 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.531 | 1 | 2 |
O2- | oxygen diatomic anion | 1.329 | 1 | 2 |
O2 | Oxygen diatomic | 1.206 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.097 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.499 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.323 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.227 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.452 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.293 | 1 | 2 |
H2OO | water oxide | 1.536 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.437 | 1 | 2 |
O3- | Ozone anion | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
O3 | Ozone | 1.239 | 1 | 2 |
1.239 | 1 | 3 | ||
O3+ | Ozone cation | 1.193 | 1 | 2 |
1.193 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.345 | 2 | 3 |
NaO2 | Sodium superoxide | 1.350 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.128 | 1 | 2 |
ClOO | chloroperoxy radical | 1.275 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.168 | 2 | 3 |
O3H+ | protonated ozone | 1.405 | 1 | 2 |
1.170 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.481 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.427 | 1 | 2 |
1.427 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.471 | 2 | 3 |
CH3OO | methylperoxy radical | 1.315 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.181 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.458 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.434 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.323 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.390 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.314 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.442 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.400 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.420 | 1 | 2 |
1.420 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.435 | 1 | 3 |