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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts

Steven M. Maley, Graham R. Lief, Richard M. Buck, Orson L. Sydora, Qing Yang, Steven M. Bischof, Daniel H. Ess. Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts. Journal of Computational Chemistry, 44(4):506-515, February 2023. [doi]

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Steven M. Maley

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Graham R. Lief

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Richard M. Buck

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Orson L. Sydora

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Qing Yang

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Steven M. Bischof

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Daniel H. Ess

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