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B3LYP
1
Calculations
1
DFT
Electronic density of states
1
Electronic structure
1
Energy gap
1
Ground state
1
Hartree-Fock methodologies
1
Hemoglobin
1
Iron compounds
Iron porphyrin
1
Mathematical models
1
Moller-Plesset methodologies
1
Oxyhemoglobin model
1
Porphyrin
1
Probability density function
1
Spin state energetics
1
Spin-state energetics
1
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1