. 2020 Sep 2;5(36):23039–23052. doi: 10.1021/acsomega.0c02766

Table 3. Calculated HOMO–LUMO Energy Gap E_H–L, First Singlet Excitation Energies E_opt, and Exciton Binding Energies (E_b).

molecules	E_H–L (eV)	E_opt (eV)	E_b (eV)
R	2.46	2.00	0.45
S1	2.52	2.18	0.34
S2	2.50	2.16	0.34
S3	2.43	1.99	0.44
S4	2.31	1.96	0.35
S5	2.27	1.99	0.28
S6	2.29	1.98	0.31

Table 3. Calculated HOMO–LUMO Energy Gap EH–L, First Singlet Excitation Energies Eopt, and Exciton Binding Energies (Eb).