Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/TZVP
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6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.381 | 0.167 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.130 |
Highest value | O3H+ | protonated ozone | 2.213 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.625 | 1 | 2 |
O2- | oxygen diatomic anion | 1.374 | 1 | 2 |
O2 | Oxygen diatomic | 1.231 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.164 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.514 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.318 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.226 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.460 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.335 | 1 | 2 |
H2OO | water oxide | 1.508 | 1 | 2 |
H3O2+ | hydrogen peroxide, protonated | 1.447 | 1 | 2 |
O3- | Ozone anion | 1.330 | 1 | 2 |
1.330 | 1 | 3 | ||
O3 | Ozone | 1.290 | 1 | 2 |
1.290 | 1 | 3 | ||
O3+ | Ozone cation | 1.253 | 1 | 2 |
1.253 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.369 | 2 | 3 |
NaO2 | Sodium superoxide | 1.378 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.130 | 1 | 2 |
ClOO | chloroperoxy radical | 1.274 | 2 | 3 |
ClOO+ | chloroperoxy cation | 1.229 | 2 | 3 |
O3H+ | protonated ozone | 1.348 | 1 | 2 |
2.213 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.523 | 4 | 5 |
H2O3 | Hydrogen trioxide | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
CH3OO- | methylperoxy anion | 1.479 | 2 | 3 |
CH3OO | methylperoxy radical | 1.303 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.237 | 2 | 3 |
CH2OOH | CH2OOH radical | 1.429 | 2 | 3 |
CH3OOH | Methyl peroxide | 1.464 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.153 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.400 | 1 | 2 |
HOCH2OOH | hydroxy methyl peroxide | 1.461 | 3 | 4 |
C2H5OO | ethylperoxy radical | 1.303 | 3 | 4 |
CH3OOCH3 | dimethylperoxide | 1.469 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.407 | 2 | 3 |
CH3C(O)OO | acetyl peroxy radical | 1.316 | 4 | 5 |
C2H4O3 | trioxolane124 | 1.435 | 4 | 5 |
C2H4O3 | 1,2,3-trioxolane | 1.421 | 1 | 2 |
1.421 | 1 | 3 | ||
C3H8O2 | Hydroperoxide, 1-methylethyl | 1.409 | 1 | 3 |