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Table 2 Root mean square deviations (RMSD) of bond lengths, bond angle and torsion angle of optimized EDOT, SS and EDOT:SS structures (n = 1 to 3 units) between SCC-DFTB and B3LYP/6-31G* methods

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

	n = 1	n = 2	n = 3
Bond length (Å)	0.084	0.077	0.075
Bond angle (°)	1.128	1.960	0.621
Torsion angle (°)	-	2.218	0.771

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