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The energies of the HOMO (EH), and LUMO (EL) with reference to vacuum, water and acetonitrile of Ber+ cation and EDOT in selected media calculated using the B3LYP functional and 6-31G(d) basis set together with respective energy gaps, Eg.
| Solvation model | Ber+ | EDOT | ||||
|---|---|---|---|---|---|---|
| EH/eV | EL/eV | Eg/eV | EH /eV | EL/eV | Eg/eV | |
| Vacuum (g) | − 8.495 | − 5.549 | 2.846 | − 5.745 | − 0.033 | 5.712 |
| Water | − 5.858 | − 2.613 | 3.245 | − 5.914 | − 0.156 | 5.758 |
| Acetonitrile | − 5.687 | − 2.984 | 2.694 | − 5.909 | − 0.141 | 5.768 |
