HOMO and LUMO energies, E_gap, ionization potential (IP) and electron affinity (EA) of IDSTR and IDST1–IDST7 molecules.

Molecules	HOMO (eV)	LUMO (eV)	E gap (eV)	IP (eV)	EA (eV)
IDSTR	−5.75	−3.53	2.22	6.39	2.89
IDST1	−5.72	−3.53	2.19	6.34	2.92
IDST2	−5.90	−3.78	2.12	6.52	3.15
IDST3	−6.12	−4.03	2.09	6.85	3.33
IDST4	−5.59	−3.40	2.19	6.20	2.78
IDST5	−5.64	−3.43	2.21	6.25	2.83
IDST6	−5.69	−3.52	2.16	6.30	2.91
IDST7	−5.73	−3.54	2.19	6.36	2.91