Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)

Reliable prediction of spin-state energetics for transition metal (TM) complexes is recognized as a challenging and compelling problem in quantum chemistry, with implications for modeling catalytic reaction mechanisms and computational discovery of materials. The computed spin–state energetics are highly variable with the choice of method and credible reference data are... Show more