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/cc-pVTZ
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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 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.340 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.132 |
Highest value | O2-- | dioxygen dianion | 1.629 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.629 | 1 | 2 |
O2- | oxygen diatomic anion | 1.342 | 1 | 2 |
O2 | Oxygen diatomic | 1.215 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.187 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.422 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.329 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.232 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.453 | 1 | 2 |
H2OO | water oxide | 1.538 | 1 | 2 |
O3- | Ozone anion | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
O3 | Ozone | 1.248 | 1 | 2 |
1.248 | 1 | 3 | ||
O3+ | Ozone cation | 1.231 | 1 | 2 |
1.231 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.358 | 2 | 3 |
NaO2 | Sodium superoxide | 1.365 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.191 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.132 | 1 | 2 |
ClOO | chloroperoxy radical | 1.276 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.245 | 2 | 3 |
O3H+ | protonated ozone | 1.376 | 1 | 2 |
1.192 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.486 | 4 | 5 |
CH3OO- | methylperoxy anion | 1.394 | 2 | 3 |
CH3OO | methylperoxy radical | 1.314 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.258 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.427 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.432 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.325 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.369 | 1 | 2 |
HOCH2OOH | hydroxy methyl peroxide | 1.432 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.440 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.399 | 2 | 3 |
CH3C(O)OO | acetyl peroxy radical | 1.381 | 4 | 5 |
C2H4O3 | trioxolane124 | 1.434 | 4 | 5 |
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.456 | 1 | 3 |