Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts.
Steven M. MaleyGraham R. LiefRichard M. BuckOrson L. SydoraQing YangSteven M. BischofDaniel H. EssPublished in: J. Comput. Chem. (2023)