Table 7. Quantitative charge transfer parameters for S₀ → S₁ transition: hole–electron distance (D), RMS distribution of holes (S_r) and electrons (S_m), exciton size (H), directional charge transfer length (t), coulomb energy (E_coul), hole delocalization index (HDI), and electron delocalization index (EDI).

System	Transition	D (Å)	S r	S m	H (Å)	t (Å)	E coul (eV)	HDI	EDI
Ref	S0 → S1	0.00	0.80	0.52	3.54	−1.07	4.71	7.31	5.74
M1	S0 → S1	0.77	0.62	0.34	2.67	−1.05	5.57	15.55	11.26
M2	S0 → S1	5.90	0.52	0.27	5.86	0.63	2.69	8.64	9.82
M3	S0 → S1	12.70	0.32	0.12	5.16	8.15	1.62	4.69	8.57
M4	S0 → S1	13.87	0.26	0.08	4.83	9.67	1.38	4.87	8.45
M5	S0 → S1	14.37	0.25	0.08	4.83	10.27	1.27	4.68	8.54
M6	S0 → S1	16.02	0.23	0.07	5.05	11.61	1.17	5.29	8.51