Table 2. Energetic Properties of the Drug, Nanocarrier, and Complexes.

structure configuration	ELUMO (eV)	EHOMO (eV)	Eg (eV)	ΔEg (%)	η (eV)	μ (eV)	s (eV)	ω (eV)	ECT
Gas
PEG	1.42	–7.18	8.6		4.3	–2.88	0.23	17.83
CEX	–1.61	–6.60	4.99		2.495	–4.105	0.40	21.02
GO	–3.53	–5.03	1.5		0.75	–4.28	1.33	6.87
GO/PEG	–3.48	–5.00	1.52		0.76	–4.24	1.32	6.83
GO/PEG/CEX	–3.45	–4.93	1.48	2.63	0.74	–4.19	1.35	6.50	3.93
Water
PEG	1.68	–7.29	8.97		4.485	–2.805	0.22	17.64
CEX	–1.63	–6.68	5.05		2.525	–4.155	0.40	21.80
GO	–3.41	–4.93	1.52		0.76	–4.17	1.32	6.61
GO/PEG	–3.39	–4.91	1.52		0.76	–4.15	1.32	6.54
GO/PEG/CEX	–3.45	–4.97	1.52	0.43	0.76	–4.21	1.32	6.74	3.89