Abstract
The recently introduced "Feynman" dispersion correction for MNDO (MNDO-F) has been extended to include the elements fluorine, chlorine, bromine and iodine and the original parameterization for hydrogen, carbon, nitrogen and oxygen improved by allowing individual damping radii for the elements. MNDO-F gives a root-mean-square deviation to reference interaction energies of 0.35kcalmol-1 for the complete parameterization dataset of H, C, N, O, F, Cl, Br and I containing compounds. Graphical Abstract The electrostatic potential at the 0.001a.u. isodensity surface of the π-complex between benzene and 1,3,5-triodobenzene calculated at the MNDO-F optimized geometry.
Published Version
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