Accurate vertical and adiabatic ionization potentials for some
benzaldehydes using hybrid DFT, multilevel G3B3, and MP2 methods
AbstractDFT , MP2 and G3B3 methods were used to compute the adiabatic and
vertical ionization potential for some benzaldehydes. The computed
results were compared with the experimental data. Validation of the
methods were performed using several error metrics and statistical
analysis. Results of G3B3 and DFT method showed an excellent agreement
with experimental ones. Substitution effect was also studied.
Geometrical structure changes of the examined benzaldehydes upon
ionization were followed and analyzed.