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In this study, a set of 50 transition‐metal complexes of Cu(I) and Cu(II), were used in the evaluation of 18 density functionals in geometry determination. In addition, 14 different basis sets were considered, including four commonly used Pople's all‐electron basis sets; four basis sets including popular types of effective‐core potentials: Los Alamos, Steven‐Basch‐Krauss, and Stuttgart‐Dresden; and...
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