Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems
Silvia Gómez-Coca,
Eliseo Ruiz
Abstract:Spin energetics is one of the biggest challenges associated with energy calculations for electronic structure methods. The energy differences of the spin states in spincrossover compounds are very small, making them one of the most difficult systems to calculate. Few methods provide accurate results for calculating these energy differences. In addition, studies have usually focused on calculating energetics of single molecules, while spin-crossover properties are usually experimentally studied in the solid pha… Show more
Accurate prediction of spin–state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechanisms and computational discovery of...
Accurate prediction of spin–state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechanisms and computational discovery of...
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.