DFT parameters for neutral and protonated form of MISB inhibitor molecule.
| MISB | E HOMO (eV) | E LUMO (eV) | ΔE (eV) | η (eV) | σ (eV) | χ (eV) | ΔN (eV) | μ (debye) |
|---|---|---|---|---|---|---|---|---|
| Neutral | −0.21 | −0.09 | 0.15 | 0.06 | 16.66 | 0.12 | 0.207 | 6.32 |
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