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. Author manuscript; available in PMC: 2009 Jun 8.
Published in final edited form as: J Chem Phys. 2005 Jul 22;123(4):044109. doi: 10.1063/1.1947192

FIG. 1.

FIG. 1

(Color) Electrostatic potential maps for the water molecule calculated from Merz-Kollman-generated charges (MK), P1 fitted density, and ab initio calculation. All calculations and fittings were done at the B3LYP/6-31G* level with a fine grid (120 × 120 × 120 points). The density fitting results were obtained using midpoints with O ABS.