Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.337 | 0.116 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.113 |
Highest value | O2-- | dioxygen dianion | 1.548 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.548 | 1 | 2 |
O2- | oxygen diatomic anion | 1.344 | 1 | 2 |
O2 | Oxygen diatomic | 1.208 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.113 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.328 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.229 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.451 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 1.311 | 1 | 2 |
H2OO | water oxide | 1.539 | 1 | 2 |
O3 | Ozone | 1.257 | 1 | 2 |
1.257 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.346 | 2 | 3 |
NaO2 | Sodium superoxide | 1.350 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.134 | 1 | 2 |
O3H+ | protonated ozone | 1.402 | 1 | 2 |
1.175 | 1 | 3 | ||
H2O3 | Hydrogen trioxide | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.324 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.399 | 2 | 3 |
C2H4O3 | 1,2,3-trioxolane | 1.421 | 1 | 2 |
1.421 | 1 | 3 |