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Electrostatic potential (ESP) isosurfaces for a water molecule in two orientations. The ESPs were calculated from Merz-Kollman (MK) fitted charges, GEM using the P1 auxiliary basis set, and from B3LYP/6–31G(d) calculated density (ab initio). MK and P1 were both fitted from the same B3LYP/6–31G(d) calculated density.
