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| Molecule | E HOMO (eV) | E LUMO (eV) | ΔEg (eV) | σ (eV1) | χ (eV) | ΔN (eV) | μ (D) | ω | ε |
|---|---|---|---|---|---|---|---|---|---|
| Protonated OXM | −7.959 | −3.019 | 4.940 | 0.404 | 5.489 | −0.135 | 4.657 | 6.099 | 0.163 |
| TET | −6.753 | −1.845 | 4.907 | 0.407 | 4.299 | 0.105 | 7.677 | 3.766 | 0.265 |
