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. Author manuscript; available in PMC: 2017 Sep 1.
Published in final edited form as: J Phys Condens Matter. 2016 Jul 1;28(34):344002. doi: 10.1088/0953-8984/28/34/344002

Table 3.

Parameters of water models used in 1D-RISM calculations.

Parameter cSPC/E
H Value O Value
mass (u) 1.008 16
charge (e+) 0.4238 −0.8476
Lennard-Jones ε (J/C) 0.01553 0.1553
Lennard-Jones rmin/2 (Å) 0.654237952 1.7767
H-O bond length (Å) 1
H-O-H bond angle (degrees) 109.47°