Figure 1. Molecular electrostatic potential maps at the 0.001
electron/Bohr3 isodensity surface of some
representative isolated molecules in this study. The electrostatic
potential varies from negative (blue) to neutral (green) and further to
positive (red). The black and blue dots are surface maxima and minima,
respectively.
Table 1. Molecular electrostatic potentials extrema (in kcal
mol−1) on the 0.001 a.u. contour of the electron
density (Vs,max and Vs,min) of the
isolated monomers.