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International Journal of Quantum Chemistry

Volumn 87, Issue 3, 2002, Pages 158-166

Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

(2) Scherlis, Damián A a Estrin, Darío A a

a Instituto de Quimica Fisica de los Materiales Medio Ambiente y Energia (Argentina)

Author keywords

B3LYP; DFT; Hemoglobin; Porphyrin; Spin state energetics

Indexed keywords

CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ENERGY GAP; GROUND STATE; HEMOGLOBIN; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION;

HARTREE-FOCK METHODOLOGIES; IRON PORPHYRIN; MOLLER-PLESSET METHODOLOGIES; OXYHEMOGLOBIN MODEL; SPIN STATE ENERGETICS;

IRON COMPOUNDS;

EID: 0037139291 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.10043 Document Type: Article

Times cited : (73)

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