Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis
Sebastian Ovalle, Cecile Malardier‐Jugroot
Topics & Concepts
ChemistrySinglet stateWave functionSpin statesBasis setOpen shellDensity functional theoryPorphyrinBinding energySpin (aerodynamics)Atomic physicsTriplet stateAtom (system on chip)Computational chemistryMolecular physicsMoleculeGeometryExcited statePhysicsThermodynamicsPhotochemistryInorganic chemistryOrganic chemistryEmbedded systemMathematicsComputer sciencePorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsHemoglobin structure and function