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

Abstract

. This work is the first such extensive benchmark study of quantum chemistry methods for TM spin-state energetics making use of experimental reference data. The results are relevant for the proper choice of methods to characterize TM systems in computational catalysis and (bio)inorganic chemistry, and may also stimulate new developments in quantum-chemical or machine learning approaches.

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