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We evaluate the performance of 52 contemporary DFT methods for obtaining the structures of 122 species in the W4\u201011\u2010GEOM database. This dataset includes a total of 246 unique bonds: 117 H\u2500X, 65 X\u2500Y, 49 X\u2550Y, and 15 X\uf8fdY bonds (where X and Y are first\u2010 and second\u2010row atoms) and 133 key bond angles: 96 X\u2010Y\u2010H, 22 X\u2010Y\u2010Z, and 15 H\u2010X\u2010H angles. The reference geometries are optimized at the CCSD(T)\/jul\u2010cc\u2010pV(\n                    <jats:italic>n<\/jats:italic>\n                    +d)Z level of theory (\n                    <jats:italic>n<\/jats:italic>\n                    \u00a0=\u20095, 6). The performance of DFT is evaluated in conjunction with the Def2\u2010\n                    <jats:italic>n<\/jats:italic>\n                    ZVPP (\n                    <jats:italic>n<\/jats:italic>\n                    \u00a0=\u2009T, Q), cc\u2010pV(T+d)Z, and jul\u2010cc\u2010pV(T+d)Z basis sets. The root\u2010mean\u2010square deviations (RMSDs) over the bond distances of the best performing functionals from each rung of Jacob's Ladder are 0.0086 (SOGGA11), 0.0088 (\u03c4\u2010HCTH), 0.0059 (B3LYP), 0.0054 (TPSSh), and 0.0032 (DSD\u2010PBEP86) \u00c5. We evaluate the effect of the choice of the DFT geometry on subsequent molecular energies calculated with W1\u2010F12 theory. Geometries obtained with GGA and MGGA methods result in large RMSDs in the subsequent W1\u2010F12 energies; however, six hybrid GGA functionals (B3LYP, B3P86, mPW3PBE, B3PW91, mPW1LYP, and X3LYP) result in an excellent performance with RMSDs between 0.25 and 0.30\u2009kJ\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    relative to the CCSD(T)\/CBS reference geometries. The B2GP\u2010PLYP and mPW2\u2010PLYP DHDFT methods result in near\u2010CCSD(T) accuracy with RMSDs of 0.11 and 0.10\u00a0kJ\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , respectively.\n                  <\/jats:p>","DOI":"10.1002\/jcc.26698","type":"journal-article","created":{"date-parts":[[2021,6,14]],"date-time":"2021-06-14T00:10:34Z","timestamp":1623629434000},"page":"1590-1601","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":80,"title":["Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7981-508X","authenticated-orcid":false,"given":"Amir","family":"Karton","sequence":"first","affiliation":[{"name":"School of Molecular Sciences The University of Western Australia Perth Western Australia Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6532-8571","authenticated-orcid":false,"given":"Peter R.","family":"Spackman","sequence":"additional","affiliation":[{"name":"School of Molecular and Life Sciences Curtin University Perth WA Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,6,13]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198555568.001.0001","volume-title":"Accurate molecular structures. 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