{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,8]],"date-time":"2026-02-08T13:27:32Z","timestamp":1770557252586,"version":"3.49.0"},"reference-count":42,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3417,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The equilibrium bond distances, harmonic frequencies, and bond dissociation energies of the 21 homonuclear diatomics Li<jats:sub>2<\/jats:sub>\u2014F<jats:sub>2<\/jats:sub>, Na<jats:sub>2<\/jats:sub>\u2014Cl<jats:sub>2<\/jats:sub>, and K<jats:sub>2<\/jats:sub>\u2014Br<jats:sub>2<\/jats:sub> have been determined using approximate density functional theory (DFT) employing various widely used functionals and basis sets ranging from single zeta to triple zeta plus polarization quality. The results are in general much less sensitive to the size of the basis set as in conventional <jats:italic>ab initio<\/jats:italic> molecular orbital (MO) theory, while the choice of the functional is of much more significance. For one basis set (6\u2010311G*), the performance of the DFT\u2010based calculations has been compared and found to be superior to Hartree\u2010Fock (HF) M\u00f8ller Plesset second order perturbation theory (MP2), or configuration interaction with single and double excitations (CISD) calculations. Particularly, no pathological cases, such as the group 2 dimers (Be<jats:sub>2<\/jats:sub>, Mg<jats:sub>2<\/jats:sub>, Ca<jats:sub>2<\/jats:sub>), are observed. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160506","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:09Z","timestamp":1104628149000},"page":"576-585","source":"Crossref","is-referenced-by-count":95,"title":["On the accuracy of density functionals and their basis set dependence: An extensive study on the main group homonuclear diatomic molecules Li<sub>2<\/sub> to Br<sub>2<\/sub>"],"prefix":"10.1002","volume":"16","author":[{"given":"Roland H.","family":"Hertwig","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wolfram","family":"Koch","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00005a001"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4612-3136-3"},{"key":"e_1_2_1_4_2","volume-title":"Density Functional Theory of Atoms and Molecules","author":"Parr R. G.","year":"1989"},{"key":"e_1_2_1_5_2","volume-title":"Electron Density Theory of Atoms and Molecules","author":"March N. H.","year":"1992"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.61.689"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.454274"},{"key":"e_1_2_1_10_2","doi-asserted-by":"crossref","first-page":"4274","DOI":"10.1103\/PhysRevB.13.4274","volume":"13","author":"Gunnarson O.","year":"1977","journal-title":"Phys. Rev. B"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00551551"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.81.385"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.45.566"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1139\/p80-159"},{"key":"e_1_2_1_14_3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.45.13244"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560230605"},{"key":"e_1_2_1_15_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.450025"},{"key":"e_1_2_1_15_4","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_1_16_2","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1007\/PL00020511","volume":"149","author":"Stoll H.","year":"1978","journal-title":"Theoret. Chim. Act."},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.28.1809"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.33.8822"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.46.6671"},{"key":"e_1_2_1_21_2","unstructured":"D. A.Dixon J.Andzelm G.Fitzgerald E.Wimmer andP.Jasien in ref. 2."},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464906"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464479"},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00138-3"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.462066"},{"key":"e_1_2_1_25_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.463343"},{"key":"e_1_2_1_25_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_1_26_2","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1007\/978-3-642-58150-2_7","volume-title":"Lecture Notes in Chemistry","author":"Taylor P. R.","year":"1992"},{"key":"e_1_2_1_27_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.462165"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(92)85807-M"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00267a063"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(92)90277-6"},{"key":"e_1_2_1_31_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4757-0961-2"},{"key":"e_1_2_1_31_3","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(84)80339-5"},{"key":"e_1_2_1_31_4","doi-asserted-by":"publisher","DOI":"10.1021\/j100167a018"},{"key":"e_1_2_1_32_2","volume-title":"Gaussian 92\/DFT, Revision F2","author":"Frisch M. J.","year":"1993"},{"key":"e_1_2_1_33_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.438955"},{"key":"e_1_2_1_33_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.438980"},{"key":"e_1_2_1_34_2","unstructured":"R. H.Hertwig Diplomarbeit TU Berlin 1994."},{"key":"e_1_2_1_35_2","unstructured":"A similar effect has been noted in a recent study on transition metal carbene complexes:C.Heinemann R. H.Hertwig W.Koch andH.Schwarz J. Am. Chem. Soc. 1995 in press."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540160506","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540160506","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T20:02:06Z","timestamp":1698264126000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540160506"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1995,5]]},"references-count":42,"journal-issue":{"issue":"5","published-print":{"date-parts":[[1995,5]]}},"alternative-id":["10.1002\/jcc.540160506"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540160506","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1995,5]]}}}