Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/3-21G
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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 |
---|---|
1.479 | 0.082 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HO2+ | Hydroperoxy cation | 1.307 |
Highest value | H2OO | water oxide | 1.632 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2- | oxygen diatomic anion | 1.470 | 1 | 2 |
O2 | Oxygen diatomic | 1.362 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.418 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.307 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.474 | 1 | 2 |
H2OO | water oxide | 1.632 | 1 | 2 |
O3 | Ozone | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
NaO2 | Sodium superoxide | 1.491 | 2 | 3 |
H2O3 | Hydrogen trioxide | 1.542 | 1 | 2 |
1.542 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.506 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.504 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.557 | 1 | 2 |
1.557 | 1 | 3 |