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. Author manuscript; available in PMC: 2013 Jul 31.

Published in final edited form as: J Phys Chem B. 2012 Mar 21;116(23):6936–6944. doi: 10.1021/jp3002383

Table 2.

Model parameters for CCl₄-DC with a localized dipole (L), CCl₄-DC with a distributed dipole (D), CHCl₃-DC, and CH₂Cl₂-DC

Model	Atom-type	Constraint	d (Å)	q (e⁻)	σ (Å)	ε (kJ/mol)
CCl₄-DC (L)	C			0.14780	4.06640	0.587072
	CL			−0.14780 & 0	4.18602	0.587072
		C–CL	1.7670
		CL–CL	2.8855
CCl₄-DC (D)	C			0.22542	4.06830	0.585791
	CL			−0.07514 & 0	4.18796	0.585791
		C–CL	1.7670
		CL–CL	2.8855
CHCl₃-DC	UA			0.55179	3.73400	1.078200
	CL			−0.18393	3.58871	1.078200
		UA–CL	1.7894
		CL–CL	2.9028
CH₂Cl₂-DC	UA			0.40440	3.71813	1.281890
	CL			−0.20220	3.53079	1.281890
		UA–CL	1.8215
		CL–CL	2.9344