Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/aug-cc-pVDZ
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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 |
---|---|
1.389 | 0.227 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.131 |
Highest value | O3H+ | protonated ozone | 2.306 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.634 | 1 | 2 |
O2- | oxygen diatomic anion | 1.369 | 1 | 2 |
O2 | Oxygen diatomic | 1.221 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.131 | 1 | 2 |
HO2- | Hydroperoxy anion | 1.559 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.351 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.252 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.480 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.329 | 1 | 2 |
H2OO | water oxide | 1.579 | 1 | 2 |
O3 | Ozone | 1.287 | 1 | 2 |
1.287 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.373 | 2 | 3 |
NaO2 | Sodium superoxide | 1.380 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.142 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.188 | 2 | 3 |
O3H+ | protonated ozone | 1.179 | 1 | 2 |
2.306 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
CH3OO+ | methylperoxy cation | 1.223 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.209 | 2 | 3 |
ClOOCl | Dichlorine dioxide | 1.382 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.428 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.465 | 1 | 2 |
1.465 | 1 | 3 |