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Electrostatic potential (ESP) isosurfaces for a water molecule in two orientations without (1st and 3rd columns) and with (2nd and 4th columns) a positive unit point charge. The black dot in the top panel of 2nd and 4th columns shows the position of the point charge. The ESPs were calculated from TIP3P point charges (1st and 2nd columns), and from B3LYP/6–31G(d) calculated density (3rd and 4th columns).
