Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.417 | 0.288 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.122 |
Highest value | O3H+ | protonated ozone | 2.125 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.564 | 1 | 2 |
O2 | Oxygen diatomic | 1.193 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.426 | 1 | 2 |
H2OO | water oxide | 1.503 | 1 | 2 |
LiO2 | Lithium dioxide | 1.325 | 2 | 3 |
NaO2 | Sodium superoxide | 1.329 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.122 | 1 | 2 |
O3H+ | protonated ozone | 1.163 | 1 | 2 |
2.125 | 1 | 3 |