Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches
Μαρία Δρόσου, Christiana A. Mitsopoulou, Dimitrios A. Pantazis
Topics & Concepts
ChemistryCoupled clusterAb initioWave functionExtrapolationDensity functional theorySpin statesSpin (aerodynamics)Basis setSpin crossoverComputational chemistryAtomic physicsMoleculePhysicsThermodynamicsCrystallographyMathematicsMathematical analysisOrganic chemistryInorganic chemistryMagnetism in coordination complexesMetal-Catalyzed Oxygenation MechanismsMetal complexes synthesis and properties