Oxidation States from Wave Function Analysis Eloy Ramos-Cordoba Verò€nica Postils Pedro Salvador 10.1021/ct501088v.s001 https://acs.figshare.com/articles/journal_contribution/Oxidation_States_from_Wave_Function_Analysis/2177077 We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular system, from which oxidation states can be inferred. The method can be applied for any level of theory for which the first-order density matrix is available, and unlike others, it is not restricted to transition metal complexes. The method relies on the so-called spin-resolved effective atomic orbitals which for the present purpose is extended here to deal with molecular fragments/ligands. We describe in detail the most important points of the new scheme, in particular the hierarchical fragment approach devised for practical applications. A number of transition metal complexes with different formal oxidation states and spin states and a set of organic and inorganic compounds are provided as illustrative examples of the new scheme. Challenging systems such as transition state structures are also tackled on equal footing. 2015-04-14 00:00:00 Wave Function AnalysisWe oxidation states fragment scheme method transition state structures transition metal complexes