Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/3-21G
5 | |||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.433 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HO2+ | Hydroperoxy cation | 1.278 |
Highest value | CH2OOH | CH2OOH radical | 1.542 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.476 | 1 | 2 |
O2 | Oxygen diatomic | 1.421 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.436 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.278 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.496 | 1 | 2 |
LiO2 | Lithium dioxide | 1.520 | 2 | 3 |
NaO2 | Sodium superoxide | 1.515 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.296 | 1 | 2 |
CH3OO+ | methylperoxy cation | 1.356 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.542 | 2 | 3 |
C2H5OO | ethylperoxy radical | 1.432 | 3 | 4 |