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Quantum chemical parameters for the studied porphyrins.
| Inhibitors | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | η (eV) | σ (eV)−1 | ω (eV) | μ (Debye) | χ (eV) |
|---|---|---|---|---|---|---|---|---|
| HPTB | −5.31 | −2.64 | 2.67 | 1.34 | 0.75 | 6.00 | 2.69 | 3.98 |
| T4PP | −5.47 | −2.74 | 2.73 | 1.37 | 0.73 | 6.17 | 0.11 | 4.11 |
| THP | −4.74 | −2.11 | 2.63 | 1.32 | 0.76 | 4.50 | 4.75 | 3.43 |
| TPP | −4.90 | −2.20 | 2.70 | 1.35 | 0.74 | 4.67 | 0.08 | 3.55 |
