Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/daug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.411 | 0.274 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.129 |
Highest value | O3H+ | protonated ozone | 2.156 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.366 | 1 | 2 |
O2- | oxygen diatomic anion | 1.353 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.453 | 1 | 2 |
H2OO | water oxide | 1.527 | 1 | 2 |
LiO2 | Lithium dioxide | 1.356 | 2 | 3 |
NaO2 | Sodium superoxide | 1.360 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.129 | 1 | 2 |
O3H+ | protonated ozone | 1.191 | 1 | 2 |
2.156 | 1 | 3 |