Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/aug-cc-pVTZ
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.392 | 0.233 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.117 |
Highest value | CH2OOH | CH2OOH radical | 2.368 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.540 | 1 | 2 |
O2- | oxygen diatomic anion | 1.355 | 1 | 2 |
O2 | Oxygen diatomic | 1.215 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.117 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.528 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.336 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.236 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.467 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.326 | 1 | 2 |
H2OO | water oxide | 1.539 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.471 | 1 | 2 |
O3- | Ozone anion | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
O3 | Ozone | 1.270 | 1 | 2 |
1.270 | 1 | 3 | ||
O3+ | Ozone cation | 1.227 | 1 | 2 |
1.227 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.358 | 2 | 3 |
NaO2 | Sodium superoxide | 1.362 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.192 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.130 | 1 | 2 |
ClOO | chloroperoxy radical | 1.210 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.166 | 2 | 3 |
O3H+ | protonated ozone | 1.164 | 1 | 2 |
2.238 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.511 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.477 | 2 | 3 |
CH3OO | methylperoxy radical | 1.325 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.214 | 2 | 3 |
CH2OOH | CH2OOH radical | 2.368 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.472 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.189 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.258 | 1 | 2 |
HOCH2OOH | hydroxy methyl peroxide | 1.469 | 3 | 4 |
C2H5OO | ethylperoxy radical | 1.323 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.480 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.400 | 2 | 3 |
CH3C(O)OO | acetyl peroxy radical | 1.327 | 4 | 5 |
C2H4O3 | trioxolane124 | 1.484 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.471 | 1 | 3 |