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Table 3 HOMO, LUMO and energy gap (ε_g) in eV of EDOT, SS and EDOT:SS with n = 1–3 units obtained by B3LYP/6-31G* and SCC-DFTB methods

From: Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor

Model	n	B3LYP/6-31G*			SCC-DFTB
Model	n	HOMO	LUMO	ε_g	HOMO	LUMO	ε_g
EDOT	1	−5.71	1.90	7.61	-5.38	-1.26	4.12
	2	−4.77	−0.71	4.06	−4.55	−1.96	2.59
	3	−4.33	−1.03	3.30	−4.2	−2.21	1.99
SS	1	−7.22	−1.09	6.13	−6.41	−3.11	3.30
	2	−7.20	−1.36	5.84	−6.53	−3.34	3.19
	3	−7.29	−1.48	5.81	−6.62	−3.49	3.13
EDOT:SS	1	−6.02	−0.89	5.13	−4.95	−2.83	2.12
	2	−4.67	−1.28	3.39	−4.16	−2.79	1.37
	3	−4.87	−1.58	3.29	−3.83	−3.04	0.79

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