Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/cc-pVDZ
6 | |||||||||||||||||||||||||||||||||||||
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 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.325 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.102 |
Highest value | O2-- | dioxygen dianion | 1.595 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.595 | 1 | 2 |
O2- | oxygen diatomic anion | 1.337 | 1 | 2 |
O2 | Oxygen diatomic | 1.196 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.102 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.312 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.214 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.431 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.289 | 1 | 2 |
H2OO | water oxide | 1.534 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.437 | 1 | 2 |
O3 | Ozone | 1.244 | 1 | 2 |
1.244 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.330 | 2 | 3 |
NaO2 | Sodium superoxide | 1.333 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.124 | 1 | 2 |
O3H+ | protonated ozone | 1.377 | 1 | 2 |
1.165 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.408 | 1 | 2 |
1.408 | 1 | 3 | ||
FOOF | Perfluoroperoxide | 1.234 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.302 | 1 | 2 |
C2H5OO | ethylperoxy radical | 1.301 | 3 | 4 |
HOONO2 | peroxy nitric acid | 1.382 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.408 | 1 | 2 |
1.408 | 1 | 3 |