Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory - Zhang, Dayou; Truhlar, Donald G (Journal of chemical theory and computation, 2020)
Keywords: Accuracy; Basis sets; Benchmarks; Chemical calculations; Coordination compounds; Density functional theory; Electron correlation; Energy; Functionals; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Iron chlorides; Magnetic properties; Mathematical analysis; Polarization (spin alignment); Quantum Electronic Structure; Quantum mechanics; Splitting; Transition metal compounds; Wave functions