Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G**
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.348 | 0.133 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.155 |
Highest value | O2-- | dioxygen dianion | 1.638 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.638 | 1 | 2 |
O2- | oxygen diatomic anion | 1.368 | 1 | 2 |
O2 | Oxygen diatomic | 1.228 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.340 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.246 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.469 | 1 | 2 |
H2OO | water oxide | 1.550 | 1 | 2 |
O3 | Ozone | 1.283 | 1 | 2 |
1.283 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.365 | 2 | 3 |
NaO2 | Sodium superoxide | 1.368 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.155 | 1 | 2 |
O3H+ | protonated ozone | 1.482 | 1 | 2 |
1.186 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.260 | 1 | 2 |