HOMO level, LUMO level, E_gap, electron affinity (EA) and ionization potential (IP) of IDR and ID1–ID7 in eV.

Molecules	HOMO	LUMO	E gap	IP	EA
IDR	−5.68	−3.44	2.24	6.53	2.66
ID1	−6.25	−4.14	2.11	7.74	3.37
ID2	−5.82	−3.62	2.19	6.53	2.77
ID3	−6.08	−3.92	2.16	6.80	3.18
ID4	−5.75	−3.59	2.16	6.53	2.82
ID5	−5.60	−3.23	2.37	6.25	2.31
ID6	−5.96	−3.87	2.09	6.80	3.02
ID7	−5.95	−3.72	2.23	6.80	2.85