Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVDZ
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
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8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.337 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.067 |
Highest value | O3H+ | protonated ozone | 2.065 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.487 | 1 | 2 |
O2- | oxygen diatomic anion | 1.292 | 1 | 2 |
O2 | Oxygen diatomic | 1.162 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.067 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.464 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.302 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.201 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.389 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.251 | 1 | 2 |
H2OO | water oxide | 1.581 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.400 | 1 | 2 |
O3 | Ozone | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.293 | 2 | 3 |
NaO2 | Sodium superoxide | 1.295 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.116 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.138 | 2 | 3 |
O3H+ | protonated ozone | 1.133 | 1 | 2 |
2.065 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.443 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.366 | 1 | 2 |
1.366 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.441 | 2 | 3 |
CH3OO | methylperoxy radical | 1.292 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.147 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.384 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.387 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.299 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.353 | 1 | 2 |
CH3OOCH3 | dimethylperoxide | 1.393 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.360 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.391 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.376 | 1 | 2 |
1.376 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.387 | 1 | 3 |