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Localised Orbital Bonding Analysis (LOBA) is a quick and easy way to determine oxidation states and understand the bonding in molecular systems.  It's available in both Q-Chem ( and the MultiWfn package (

Related Publications 

Modeling Electron Transfers Using Quasidiabatic Hartree–Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom – Journal of chemical theory and computation (2018) 14, 4629
LOBA: A localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
AJW Thom, EJ Sundstrom, M Head-Gordon – Physical Chemistry Chemical Physics (2009) 11, 11297

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