Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G(2df,p)
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.320 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.117 |
Highest value | HO2- | Hydroperoxy anion | 1.479 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.326 | 1 | 2 |
O2 | Oxygen diatomic | 1.206 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.117 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.479 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.309 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.218 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.424 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.303 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.423 | 1 | 2 |
O3 | Ozone | 1.238 | 1 | 2 |
1.238 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.208 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.167 | 2 | 3 |
O3H+ | protonated ozone | 1.418 | 1 | 2 |
1.168 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.403 | 1 | 2 |
1.403 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.434 | 2 | 3 |
CH3OO | methylperoxy radical | 1.299 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.209 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.423 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.211 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.266 | 1 | 2 |
CH3OOCH3 | dimethylperoxide | 1.440 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.386 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.424 | 1 | 3 |