Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/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 |
---|---|
1.396 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.241 |
Highest value | O2-- | dioxygen dianion | 1.534 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.534 | 1 | 2 |
O2- | oxygen diatomic anion | 1.367 | 1 | 2 |
O2 | Oxygen diatomic | 1.278 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.241 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.439 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.368 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.344 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.456 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.385 | 1 | 2 |
H2OO | water oxide | 1.466 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.486 | 1 | 2 |
O3 | Ozone | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.365 | 2 | 3 |
NaO2 | Sodium superoxide | 1.390 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.298 | 1 | 2 |
ClOO | chloroperoxy radical | 1.297 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.283 | 2 | 3 |
O3H+ | protonated ozone | 1.448 | 1 | 2 |
1.301 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.482 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.449 | 1 | 2 |
1.449 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.454 | 2 | 3 |
CH3OO | methylperoxy radical | 1.373 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.302 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.463 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.437 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.364 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.371 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.474 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.419 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.462 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.454 | 1 | 2 |
1.454 | 1 | 3 |