Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G
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1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.415 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.211 |
Highest value | CH2OOH | CH2OOH radical | 1.570 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.502 | 1 | 2 |
O2 | Oxygen diatomic | 1.417 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.413 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.244 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.504 | 1 | 2 |
LiO2 | Lithium dioxide | 1.551 | 2 | 3 |
NaO2 | Sodium superoxide | 1.540 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.211 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.304 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.326 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.570 | 2 | 3 |
C2H5OO | ethylperoxy radical | 1.398 | 3 | 4 |