{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:39:07Z","timestamp":1760384347596},"reference-count":21,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3994,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,10]]},"abstract":"Abstract<\/jats:title>SCF and M\u00f8ller\u2013Plesset calculations were done for the systems AB6<\/jats:sub> (TeF6<\/jats:sub> and SeF6<\/jats:sub>) and AB6<\/jats:sub>E (TeF and SeF) to determine their relative stabilities and geometric structures. The SCF calculations show that both TeF (as expected) and SeF (despite a small central atom) possess nonoctahedral shapes. However, at the M\u00f8ller\u2013Plesset level only the TeF2\u2212<\/jats:sup>6<\/jats:sub> ion, studied with a large valence basis set, retains nonoctahedral geometry. The calculated structural parameters of the ion in C3v<\/jats:sub><\/jats:italic> symmetry (the bond lengths are 2.212 and 1.975 \u00c5 and the bond angles are 104.9 and 83.4 \u00b0) differ considerably from the octahedral values (2.101 \u00c5 and 90.0\u00b0), yet the corresponding total energy is only about 1 kcal\/mol smaller. The results show significant dependence of the computational predictions on the basis sets used and indicate the need to include electron correlation effects in the studies devoted to establishing the stereochemical activity of the lone electron pair. \u00a9 John Wiley & Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540141012","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:58:29Z","timestamp":1104627509000},"page":"1234-1239","source":"Crossref","is-referenced-by-count":10,"title":["Ab initio<\/i> SCF and M\u00f8ller\u2014plesset studies on hexafluorides of selenium and tellurium"],"prefix":"10.1002","volume":"14","author":[{"given":"Mariusz","family":"Klobukowski","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume-title":"The VSEPR Model of Molecular Geometry","author":"Gillespie R.J.","year":"1991"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00476a012"},{"key":"e_1_2_1_4_2","unstructured":"D.S.Urch J. 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