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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 4.

Model parameters for SPC/DC and H₂O-DC

Model	Atom-type	Constraint	d (Å)	q (e⁻)	σ (Å)	ε (kJ/mol)
SPC/DC	O			−0.87362	3.15767	0.822882
	H			0.43681	0.00000	0.000000
		O–H	1.00000
		H–H	1.63299
H₂O-DC	O			−0.90990	3.18400	0.593000
	H			0.45495	0.00000	0.000000
		O–H	0.95800
		H–H	1.56441