Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/6-31+G**
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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 | 0.121 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.141 |
Highest value | O2-- | dioxygen dianion | 1.598 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.598 | 1 | 2 |
O2- | oxygen diatomic anion | 1.343 | 1 | 2 |
O2 | Oxygen diatomic | 1.228 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.141 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.326 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.233 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.463 | 1 | 2 |
H2OO | water oxide | 1.545 | 1 | 2 |
O3 | Ozone | 1.254 | 1 | 2 |
1.254 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.369 | 2 | 3 |
NaO2 | Sodium superoxide | 1.372 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.148 | 1 | 2 |
ClOO | chloroperoxy radical | 1.281 | 2 | 3 |
O3H+ | protonated ozone | 1.379 | 1 | 2 |
1.210 | 1 | 3 | ||
CH3OO | methylperoxy radical | 1.321 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.393 | 1 | 2 |