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Energy splitting of the πg levels of the superoxide ▵E (estimated from g-tensor value80), ionization potential (IP) of Mn+O2·- and electron affinity (EA) of Mn+O2 in eV, calculated at CASPT2 level of theory.
| Mn+ | ▵E (eV) | IP (eV) | EA (eV) | |
|---|---|---|---|---|
| CASPT2 | Exp. | |||
| Na+ | 0.35 | 0.34 | 7.3 | 4.9 |
| K+ | 0.31 | - | 6.8 | 4.1 |
| Mg2+ | 0.65 | 0.65 | 15.6 | 13.5 |
| Ca2+ | 0.56 | 0.58 | 13.9 | 11 |
| Al3+ | 1.11 | - | 25.5 | 25.1 |
