. 2021 Oct 11;26(20):6134. doi: 10.3390/molecules26206134

Table 3.

The CV data and the DFT calculation results.

Samples	E_onset^ox (V)	E_HOMO (eV)	E_LUMO (eV)	E_onset^Re (V)	E_HOMO^cal (eV)	E_gap^cal (eV)	E^cal_LUMO (eV)
PorTT-T	0.57	−5.37	−3.88	−0.92	−5.14	1.96	−3.10
XLP-II	0.53	−5.33	−3.78	−1.02	−5.06	2.03	−3.03

Note: E_HOMO = −(E_onset^ox + 4.8) eV and E_LUMO = −(4.8 + E_onset^re) eV; E_HOMO^cal and E_LUMO^cal were calculated by DFT.