Prediction of vertical ionization energies: A test of the MNDO-PM3 method

Abstract

The semiempirical molecular orbital MNDO-PM3 method has been used to calculate the ionization energies for 16 molecules. Comparison of these results with experimental as well as semiempirical data indicates that agreement with experiment is improved with the PM3 calculations. In most cases for the present molecules, the general experimental trends are well reproduced.