Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory. - Alain St.-Amant; Wendy D. Cornell; Peter A. Kollman; Thomas A. Halgren (J. Comput. Chem., 1995)