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In total, 41 exchange\u2010correlation (XC) functionals including first\u2010, second\u2010, and third\u2010generation (meta\u2010generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD\u2010DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half\u2010band widths, root\u2010mean\u2010squared errors (RMSE), energy scaling factors (\u03b5<jats:sub>SF<\/jats:sub>), and overall quality\u2010of\u2010fit (<jats:italic>Q<\/jats:italic><jats:sub>F<\/jats:sub>) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97\u20102, B97\u20101, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall <jats:italic>Q<\/jats:italic><jats:sub>F<\/jats:sub> &lt; 3.5% and \u03b5<jats:sub>SF<\/jats:sub> values close to unity (&gt;0.990) for the copper complexes. The XC functional performance in spin\u2010restricted TD\u2010DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and <jats:italic>Q<\/jats:italic><jats:sub>F<\/jats:sub> values between 5.3 and 7.3%, and \u03b5<jats:sub>SF<\/jats:sub> around 0.930. These studies illustrate the power of modern TD\u2010DFT calculations for exploring excited state transitions of metal complexes. \u00a9 2009 Wiley Periodicals, Inc. 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