Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17).

ABSTRACT: 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 materials. Computed spin-state energetics are strongly method-dependent and credible reference data are scarce, making it difficult to conduct conclusive computational studies of open-shell TM systems. Here, we present a novel benchmark set of first-row TM spin-state energetics, which is derived from experimental data of 17 complexes containing Fe^II, Fe^III, Co^II, Co^III, Mn^II, and Ni^II with chemically diverse ligands. The estimates of adiabatic or vertical spin-state splittings, which are obtai

SUBMITTER: Radon M 

PROVIDER: S-EPMC11577268 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature