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Despite its efficiency and popularity, the accuracy of DFT results is highly dependent on the choice of exchange\u2013correlation (XC) functionals. This study evaluates several XC functionals for calculating atomization energies in 13\u2010atom homo\u2010 and heteronuclear alkali metal clusters (X\n                    <jats:sub>13<\/jats:sub>\n                    and YX\n                    <jats:sub>12<\/jats:sub>\n                    , with X, Y\u2009=\u2009Li, Na, K, Rb, and Cs), comparing these results with reference data obtained from fixed\u2010node Diffusion Monte Carlo (DMC) simulations. Our findings emphasize the critical role of the correlation functional in achieving more accurate results. Moreover, empirical dispersion corrections are shown to be quite important for these systems. Notably, PBE and PBE0 functionals with D3\u2010BJ dispersion seem particularly reliable for atomization energy calculations in these clusters.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70187","type":"journal-article","created":{"date-parts":[[2025,7,21]],"date-time":"2025-07-21T07:19:28Z","timestamp":1753082368000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Atomization Energy Calculations in 13\u2010Atom Alkali Metal Clusters: Is There an Appropriate Exchange\u2010Correlation Functional?"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3356-0376","authenticated-orcid":false,"given":"Wagner F. 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