Identifying the Most Energetic Electrons in a Molecule: The Highest Occupied Molecular Orbital and the Average Local Ionization Energy

Publication date: Available online 2 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Felipe A. Bulat, Jane S. Murray, Peter Politzer

Source: Computational and Theoretical Chemistry - March 2, 2021 Category: Chemistry Source Type: research