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Calculated adiabatic (ADEs) and vertical detachment energies (VDEs) for [HFIP-H⋅HO2]‒ and [HFA⋅H2O2]‒ complex anions at the DLPNO-CCSD(T)/aug-cc-pVTZ//ωB97XD/jun-cc-pVTZ level of theory
| Anion | Neutral-Singlet |
Neutral-Triplet |
||
|---|---|---|---|---|
| ADE/eV | VDE/eV | ADE/eV | VDE/eV | |
| [HFIP-H⋅HO2]‒ | ||||
| A_1 | 3.35 | 4.15 | 2.13 | 3.17 |
| A_2 | 3.16 | 5.48 | 1.93 | 4.78 |
| [HFA⋅H2O2]‒ | ||||
| B_1 | 1.81 | 2.91 | 3.91 | 5.84 |
| B_2 | 1.79 | 2.67 | 5.21 | 6.62 |
