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B3LYP
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Calculations
DFT
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Electronic density of states
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Electronic structure
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Energy gap
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Ground state
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Hartree-Fock methodologies
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Hemoglobin
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Iron compounds
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Iron porphyrin
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Mathematical models
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Moller-Plesset methodologies
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Oxyhemoglobin model
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Porphyrin
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Probability density function
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Spin state energetics
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Spin-state energetics
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1Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methodspor Estrin, Dario ArielMaterias: “...Electronic density of states...”
Publicado 2002