return to home page


Comparison of Koopmans' theorem (HOMO energy approximates ionzation energy)

Select species by entering formula

The following pages display the differences between the experimental ionzation energy and the energy of the HOMO (highest occupied molecular orbital) for a given molecule. Koopmans' theorem states that the HOMO energy approximates the vertical ionization energy.

Rules for chemical formula

Species in the CCCBDB