Computed values for HOMO, LUMO, E_g, IP, and EA of TMR along with TM1–TM7 in eV.

Molecule	HOMO	LUMO	E g	IP	EA
TMR	−5.88	−3.84	2.04	6.65	3.15
TM1	−5.94	−4.07	1.87	6.67	3.42
TM2	−6.34	−4.56	1.78	7.04	3.93
TM3	−6.09	−4.29	1.80	6.80	3.67
TM4	−5.90	−4.05	1.85	6.60	3.43
TM5	−5.75	−3.91	1.84	6.45	3.29
TM6	−5.86	−4.03	1.83	6.56	3.42
TM7	−5.91	−4.08	1.83	6.64	3.43