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The performance of density functional theory in reproducing some of the main interactions occurring in MgCl2‐supported Ziegler–Natta catalytic systems is assessed. Eight model systems, representatives of key interactions occurring in Ziegler–Natta catalysts, are selected. Fifteen density functionals are tested in combination with two different basis sets, namely, TZVP and cc‐pVTZ. As a general result,...
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