Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31G
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1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.460 | 0.191 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.161 |
Highest value | O3H+ | protonated ozone | 2.241 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.722 | 1 | 2 |
O2- | oxygen diatomic anion | 1.427 | 1 | 2 |
O2 | Oxygen diatomic | 1.264 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.161 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.591 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.390 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.260 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.553 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.387 | 1 | 2 |
H2OO | water oxide | 1.640 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.526 | 1 | 2 |
O3 | Ozone | 1.315 | 1 | 2 |
1.315 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.438 | 2 | 3 |
NaO2 | Sodium superoxide | 1.437 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.175 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.234 | 2 | 3 |
O3H+ | protonated ozone | 1.233 | 1 | 2 |
2.241 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.614 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.519 | 1 | 2 |
1.519 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.565 | 2 | 3 |
CH3OO | methylperoxy radical | 1.380 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.256 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.552 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.550 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.441 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.477 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.379 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.547 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.489 | 2 | 3 |
C2H4O3 | trioxolane124 | 1.550 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.470 | 1 | 2 |
1.470 | 1 | 3 |