Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/CEP-121G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.379 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.208 |
Highest value | O2-- | dioxygen dianion | 1.626 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.626 | 1 | 2 |
O2- | oxygen diatomic anion | 1.392 | 1 | 2 |
O2 | Oxygen diatomic | 1.258 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.276 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.492 | 1 | 2 |
H2OO | water oxide | 1.579 | 1 | 2 |
O3 | Ozone | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
LiO2 | Lithium dioxide | 1.396 | 2 | 3 |
NaO2 | Sodium superoxide | 1.396 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.208 | 1 | 2 |
O3H+ | protonated ozone | 1.423 | 1 | 2 |
1.241 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.391 | 1 | 2 |