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/cc-pVTZ
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.231 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.062 |
Highest value | CH2OOH | CH2OOH radical | 1.381 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.287 | 1 | 2 |
O2 | Oxygen diatomic | 1.152 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.062 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.305 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.198 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.245 | 1 | 2 |
LiO2 | Lithium dioxide | 1.284 | 2 | 3 |
NaO2 | Sodium superoxide | 1.286 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.112 | 1 | 2 |
ClOO | chloroperoxy radical | 1.279 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.136 | 2 | 3 |
CH3OO | methylperoxy radical | 1.296 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.144 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.381 | 2 | 3 |
C2H5OO | ethylperoxy radical | 1.291 | 3 | 4 |