Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/3-21G*
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1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.469 | 0.174 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.203 |
Highest value | O3H+ | protonated ozone | 2.271 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.663 | 1 | 2 |
O2- | oxygen diatomic anion | 1.434 | 1 | 2 |
O2 | Oxygen diatomic | 1.303 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.203 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.575 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.431 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.337 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.530 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.414 | 1 | 2 |
H2OO | water oxide | 1.628 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.529 | 1 | 2 |
O3 | Ozone | 1.353 | 1 | 2 |
1.353 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.443 | 2 | 3 |
NaO2 | Sodium superoxide | 1.444 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.262 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.309 | 2 | 3 |
O3H+ | protonated ozone | 1.290 | 1 | 2 |
2.271 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.576 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.555 | 2 | 3 |
CH3OO | methylperoxy radical | 1.419 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.301 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.498 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.469 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.495 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.416 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.509 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.473 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.510 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.476 | 1 | 2 |
1.476 | 1 | 3 |