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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.367 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.305 |
Highest value | CH2OOH | CH2OOH radical | 1.456 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.366 | 1 | 2 |
O2 | Oxygen diatomic | 1.308 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.373 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.411 | 1 | 2 |
LiO2 | Lithium dioxide | 1.410 | 2 | 3 |
NaO2 | Sodium superoxide | 1.409 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.305 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.309 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.320 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.456 | 2 | 3 |
C2H5OO | ethylperoxy radical | 1.374 | 3 | 4 |