10.1021/ct501088v.s001 Eloy Ramos-Cordoba Eloy Ramos-Cordoba Verò€nica Postils Verò€nica Postils Pedro Salvador Pedro Salvador Oxidation States from Wave Function Analysis American Chemical Society 2015 Wave Function AnalysisWe oxidation states fragment scheme method transition state structures transition metal complexes 2015-04-14 00:00:00 Journal contribution 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.