. 2022 Mar 16;7(12):10638–10648. doi: 10.1021/acsomega.2c00285

Table 5. Band Gap Energies [E_(L–H)], First Transition Energies [E_(opt)], and Binding Energies of R and Selected Molecules (M1–M5).

molecule	E_(L–H) (EV)	E_(OPT) (EV) gaseous	E_(OPT) (EV) chloroform	E_B (EV) gaseous	E_B (EV) chloroform
R	2.23	1.84	1.73	0.39	0.50
M1	2.07	1.70	1.57	0.37	0.50
M2	2.20	1.81	1.70	0.39	0.50
M3	2.09	1.72	1.60	0.37	0.49
M4	2.20	1.81	1.69	0.39	0.51
M5	2.16	1.77	1.65	0.39	0.51

Table 5. Band Gap Energies [E(L–H)], First Transition Energies [E(opt)], and Binding Energies of R and Selected Molecules (M1–M5).