Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/3-21G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.340 | 0.100 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.120 |
Highest value | CH2OOH | CH2OOH radical | 1.467 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.374 | 1 | 2 |
O2 | Oxygen diatomic | 1.237 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.120 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.420 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.432 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.341 | 1 | 2 |
LiO2 | Lithium dioxide | 1.376 | 2 | 3 |
NaO2 | Sodium superoxide | 1.375 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.223 | 1 | 2 |
ClOO | chloroperoxy radical | 1.411 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.234 | 2 | 3 |
CH3OO | methylperoxy radical | 1.417 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.236 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.467 | 2 | 3 |
C2H5OO | ethylperoxy radical | 1.431 | 3 | 4 |