Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17)
Mariusz Radoń,
Gabriela Drabik,
Maciej Hodorowicz
et al.
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...
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