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We performed broken-symmetry (BS) B3LYP calculations on several model complexes of the active site of oxymyoglobin. The present study focuses on the effects of the orientations of His64 and His93 on the chemical bonding of the FeO 2 core in the ground (S=0) state. The orientation of binding O 2 molecule as well as axial His93 drastically changes during the optimization when using the...
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