Parameters

Protonated Inhibitors

H₂L1⁺

H₂L2⁺

H₂L3⁺

H₂L4⁺

H₂L5⁺

E_HOMO (eV)

−6.906

−6.762

−6.595

−6.649

−6.865

E_LUMO (eV)

−2.949

−3.320

−2.803

−2.799

−2.937

∆E (eV)

3.957

3.442

3.792

3.850

3.928