{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T21:54:20Z","timestamp":1777413260679,"version":"3.51.4"},"reference-count":106,"publisher":"Royal Society of Chemistry (RSC)","issue":"34","license":[{"start":{"date-parts":[[2019,7,31]],"date-time":"2019-07-31T00:00:00Z","timestamp":1564531200000},"content-version":"am","delay-in-days":576,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"crossref","award":["UI0313\/QUI\/2013"],"award-info":[{"award-number":["UI0313\/QUI\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention.<\/p>","DOI":"10.1039\/c8cp02932f","type":"journal-article","created":{"date-parts":[[2018,7,31]],"date-time":"2018-07-31T15:56:45Z","timestamp":1533052605000},"page":"22084-22098","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":34,"title":["CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets"],"prefix":"10.1039","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1501-3317","authenticated-orcid":false,"given":"A. J. C.","family":"Varandas","sequence":"first","affiliation":[{"name":"School of Physics and Physical Engineering"},{"name":"Qufu Normal University"},{"name":"273165 Qufu"},{"name":"China"},{"name":"Departamento de Qu\u00edmica, and Centro de Qu\u00edmica"}]}],"member":"292","published-online":{"date-parts":[[2018]]},"reference":[{"key":"C8CP02932F-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","DOI":"10.1002\/9781119019572","volume-title":"Molecular Electronic-Structure Theory","author":"Helgaker","year":"2000","unstructured":"T. Helgaker , P.J\u00f8rgensen and J.Olsen , Molecular Electronic-Structure Theory , Wiley , Chichester , 2000"},{"key":"C8CP02932F-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1021\/cr00074a002","volume":"86","author":"Davidson","year":"1986","journal-title":"Chem. Rev."},{"key":"C8CP02932F-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1002\/qua.24355","volume":"113","author":"Hill","year":"2013","journal-title":"Int. J. Quantum Chem."},{"key":"C8CP02932F-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1002\/wcms.1123","volume":"3","author":"Jensen","year":"2013","journal-title":"WIREs Comput. Mol. Sci."},{"key":"C8CP02932F-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P","volume":"17","author":"Feller","year":"1996","journal-title":"J. Comput. Chem."},{"key":"C8CP02932F-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1021\/ci600510j","volume":"47","author":"Schuchardt","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"C8CP02932F-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfield","year":"1971","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning Jr.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit9)\/*[position()=1]","first-page":"88","volume-title":"Encyclopedia of Computational Chemistry","author":"Dunning Jr.","year":"1998","unstructured":"T. H. Dunning Jr. , K. A.Peterson and D. E.Woon , Encyclopedia of Computational Chemistry , Wiley , Chichester , 1998 , p. 88"},{"key":"C8CP02932F-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7.1","DOI":"10.1146\/annurev-physchem-050317-021148","volume":"69","author":"Varandas","year":"2018","journal-title":"Annu. Rev. Phys. Chem."},{"key":"C8CP02932F-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7393","DOI":"10.1021\/jp401384d","volume":"117","author":"Varandas","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1002\/cpa.3160100201","volume":"10","author":"Kato","year":"1957","journal-title":"Commun. Pure Appl. Math."},{"key":"C8CP02932F-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev. [Sect.] B"},{"key":"C8CP02932F-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6062","DOI":"10.1073\/pnas.76.12.6062","volume":"76","author":"Levy","year":"1979","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"C8CP02932F-(cit15)\/*[position()=1]","first-page":"2","volume-title":"Lecture Notes in Chemistry","author":"Taylor","year":"1992","unstructured":"P. R. Taylor , Lecture Notes in Chemistry , Springer-Verlag , 1992 , vol. 58, ch. 1, p. 2"},{"key":"C8CP02932F-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"C8CP02932F-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1253","DOI":"10.1103\/RevModPhys.71.1253","volume":"71","author":"Kohn","year":"1998","journal-title":"Rev. Mod. Phys."},{"key":"C8CP02932F-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"20120476","DOI":"10.1098\/rsta.2012.0476","volume":"372","author":"Peverati","year":"2014","journal-title":"Philos. Trans. R. Soc., A"},{"key":"C8CP02932F-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"32184","DOI":"10.1039\/C7CP04913G","volume":"19","author":"Goerigk","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C8CP02932F-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","volume":"25","author":"Grimme","year":"2004","journal-title":"J. Comput. Chem."},{"key":"C8CP02932F-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"C8CP02932F-(cit22)\/*[position()=1]","first-page":"064113","volume":"137","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C8CP02932F-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9122","DOI":"10.1002\/chem.201700928","volume":"23","author":"Varandas","year":"2017","journal-title":"Chem. \u2013 Eur. J."},{"key":"C8CP02932F-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2107","DOI":"10.1080\/00268970802258591","volume":"106","author":"Helgaker","year":"2008","journal-title":"Mol. Phys."},{"key":"C8CP02932F-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1021\/cr200168z","volume":"112","author":"H\u00e4ttig","year":"2012","journal-title":"Chem. Rev."},{"key":"C8CP02932F-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"064110","DOI":"10.1063\/1.4738980","volume":"137","author":"Papajak","year":"2012","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"074103","DOI":"10.1063\/1.4791560","volume":"138","author":"Feller","year":"2013","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1007\/BF00527669","volume":"68","author":"Kutzelnigg","year":"1985","journal-title":"Theor. Chim. Acta"},{"key":"C8CP02932F-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6397","DOI":"10.1063\/1.1461814","volume":"116","author":"Klopper","year":"2002","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5358","DOI":"10.1063\/1.1600431","volume":"119","author":"Ten-no","year":"2003","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1063\/1.1757439","volume":"121","author":"Ten-no","year":"2004","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2710","DOI":"10.1039\/b507781h","volume":"7","author":"May","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C8CP02932F-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"074101","DOI":"10.1063\/1.1999632","volume":"123","author":"Tew","year":"2005","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"054104","DOI":"10.1063\/1.3054300","volume":"130","author":"Knizia","year":"2009","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1524\/zpch.2010.6120","volume":"224","author":"Werner","year":"2010","journal-title":"Z. Phys. Chem."},{"key":"C8CP02932F-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.1063\/1.459921","volume":"94","author":"Kutzelnigg","year":"1991","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"084102","DOI":"10.1063\/1.2831537","volume":"128","author":"Peterson","year":"2008","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2477","DOI":"10.1080\/00268976.2012.698316","volume":"110","author":"Karton","year":"2013","journal-title":"Mol. Phys."},{"key":"C8CP02932F-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"034103","DOI":"10.1063\/1.4734597","volume":"137","author":"Patkowski","year":"2012","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"054107","DOI":"10.1063\/1.2137323","volume":"124","author":"Feller","year":"2006","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1460","DOI":"10.1080\/00268976.2018.1440018","volume":"16","author":"Shaw","year":"2018","journal-title":"Mol. Phys."},{"key":"C8CP02932F-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1103\/PhysRev.126.1015","volume":"126","author":"Schwartz","year":"1962","journal-title":"Phys. Rev."},{"key":"C8CP02932F-(cit44)\/*[position()=1]","volume-title":"Methods in Computational Physics","author":"Schwartz","year":"1963","unstructured":"C. Schwartz , Methods in Computational Physics , Academic Press Inc ., New York , 1963 , vol. 2, pp. 241\u2013266"},{"key":"C8CP02932F-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1103\/PhysRev.157.1","volume":"157","author":"Byron","year":"1967","journal-title":"Phys. Rev."},{"key":"C8CP02932F-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1007\/BF00572782","volume":"16","author":"Bunge","year":"1970","journal-title":"Theor. Chim. Acta"},{"key":"C8CP02932F-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4142","DOI":"10.1063\/1.438187","volume":"71","author":"Carroll","year":"1979","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4139","DOI":"10.1063\/1.438186","volume":"71","author":"Morrell","year":"1979","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1843","DOI":"10.1063\/1.442208","volume":"75","author":"Nyden","year":"1981","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3179","DOI":"10.1103\/PhysRevA.28.3179","volume":"28","author":"Schmidt","year":"1983","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"C8CP02932F-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1063\/1.449481","volume":"83","author":"Hill","year":"1985","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5559","DOI":"10.1103\/PhysRevA.40.5559","volume":"40","author":"Salomonson","year":"1989","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"C8CP02932F-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4484","DOI":"10.1063\/1.462811","volume":"96","author":"Kutzelnigg","year":"1992","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4404","DOI":"10.1103\/PhysRevA.49.4404","volume":"49","author":"Schmidt","year":"1994","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"C8CP02932F-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"104107","DOI":"10.1063\/1.2173998","volume":"124","author":"Flores","year":"2006","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/S0009-2614(98)00111-0","volume":"286","author":"Halkier","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit57)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/S0009-2614(98)00866-5","volume":"294","author":"Truhlar","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit58)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7356","DOI":"10.1021\/j100358a021","volume":"93","author":"Gordon","year":"1989","journal-title":"J. Phys. Chem."},{"key":"C8CP02932F-(cit59)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4119","DOI":"10.1063\/1.474078","volume":"106","author":"Peterson","year":"1997","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2449","DOI":"10.1021\/jp971510r","volume":"102","author":"Peterson","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"084105","DOI":"10.1063\/1.2749516","volume":"127","author":"Bakowies","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit62)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"014107","DOI":"10.1063\/1.1824880","volume":"122","author":"Schwenke","year":"2005","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit63)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker","year":"1997","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit64)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"R103","DOI":"10.1088\/0953-4075\/32\/13\/201","volume":"32","author":"Klopper","year":"1999","journal-title":"J. Phys. B: At., Mol. Opt. Phys."},{"key":"C8CP02932F-(cit65)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"244105","DOI":"10.1063\/1.2741259","volume":"126","author":"Varandas","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit66)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1080\/00268970010017315","volume":"99","author":"Klopper","year":"2001","journal-title":"Mol. Phys."},{"key":"C8CP02932F-(cit67)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1016\/0009-2614(93)E1356-L","volume":"217","author":"Davidson","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit68)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1016\/0009-2614(95)00612-8","volume":"241","author":"Davidson","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit69)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3791","DOI":"10.1021\/ct500513b","volume":"10","author":"Brauer","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"C8CP02932F-(cit70)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"617","DOI":"10.1080\/01442350110071957","volume":"20","author":"Tao","year":"2001","journal-title":"Int. Rev. Phys. Chem."},{"key":"C8CP02932F-(cit71)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"C28","DOI":"10.1088\/0031-8949\/76\/3\/N04","volume":"76","author":"Varandas","year":"2007","journal-title":"Phys. Scr."},{"key":"C8CP02932F-(cit72)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"114316","DOI":"10.1063\/1.2768356","volume":"127","author":"Varandas","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit73)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1841","DOI":"10.1021\/jp710477t","volume":"112","author":"Varandas","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit74)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8505","DOI":"10.1021\/jp908835v","volume":"114","author":"Varandas","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit75)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"224113","DOI":"10.1063\/1.4903193","volume":"141","author":"Varandas","year":"2014","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit76)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8880","DOI":"10.1063\/1.1319644","volume":"113","author":"Varandas","year":"2000","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit77)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1016\/j.cplett.2015.10.064","volume":"641","author":"Pansini","year":"2015","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit78)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1208","DOI":"10.1021\/jp512397n","volume":"119","author":"Pansini","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit79)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10413","DOI":"10.1021\/jp8035988","volume":"112","author":"Junqueira","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"C8CP02932F-(cit80)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"194105","DOI":"10.1063\/1.3265857","volume":"131","author":"Hill","year":"2009","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit81)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1080\/00268970010017315","volume":"6","author":"Klopper","year":"2001","journal-title":"Mol. Phys."},{"key":"C8CP02932F-(cit82)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/0009-2614(69)80101-6","volume":"4","author":"Nesbet","year":"1969","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit83)\/*[position()=1]","volume-title":"Gaussian Basis Sets for Molecular Calculations","author":"Huzinaga","year":"1983","unstructured":"S. Huzinaga , J.Andzelm , E.Radzio-Andzelm , Y.Sakai , H.Tatewaki and M.Klobukowski , Gaussian Basis Sets for Molecular Calculations , Elsevier , 1983"},{"key":"C8CP02932F-(cit84)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1002\/jcc.540010302","volume":"1","author":"Tatewaki","year":"1980","journal-title":"J. Comput. Chem."},{"key":"C8CP02932F-(cit85)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1007\/BF00548253","volume":"65","author":"Hobza","year":"1984","journal-title":"Theor. Chim. Acta"},{"key":"C8CP02932F-(cit86)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1007\/BF01127507","volume":"93","author":"Easton","year":"1996","journal-title":"Theor. Chim. Acta"},{"key":"C8CP02932F-(cit87)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"184108","DOI":"10.1063\/1.3009271","volume":"129","author":"Yousaf","year":"2008","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit88)\/*[position()=1]","author":"Yousaf","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit89)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1002\/jcc.20702","volume":"29","author":"Weigend","year":"2008","journal-title":"J. Comput. Chem."},{"key":"C8CP02932F-(cit91)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.cplett.2015.04.052","volume":"631-632","author":"Pansini","year":"2015","journal-title":"Chem. Phys. Lett."},{"key":"C8CP02932F-(cit92)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1007\/s00214-016-2016-4","volume":"135","author":"Pansini","year":"2016","journal-title":"Theor. Chem. Acc."},{"key":"C8CP02932F-(cit93)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1006\/jmsp.1993.1282","volume":"162","author":"Edwards","year":"1993","journal-title":"J. Mol. Spectrosc."},{"key":"C8CP02932F-(cit94)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"064104","DOI":"10.1063\/1.3465551","volume":"133","author":"Varandas","year":"2010","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit95)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1140\/epjd\/e2018-90145-4","volume":"72","author":"Varandas","year":"2018","journal-title":"Eur. Phys. J. D"},{"key":"C8CP02932F-(cit96)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4460","DOI":"10.1002\/anie.200600448","volume":"45","author":"Grimme","year":"2006","journal-title":"Angew. Chem., Int. Ed."},{"key":"C8CP02932F-(cit97)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3635","DOI":"10.1021\/ol0610486","volume":"8","author":"Schreiner","year":"2006","journal-title":"Org. Lett."},{"key":"C8CP02932F-(cit98)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4217","DOI":"10.1002\/anie.200700386","volume":"46","author":"Schreiner","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"C8CP02932F-(cit99)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2118","DOI":"10.1021\/jo062446p","volume":"72","author":"Grimme","year":"2007","journal-title":"J. Org. Chem."},{"key":"C8CP02932F-(cit100)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"C8CP02932F-(cit101)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3405","DOI":"10.1063\/1.1774975","volume":"121","author":"Boese","year":"2004","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit102)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4398","DOI":"10.1039\/b608478h","volume":"8","author":"Schwabe","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C8CP02932F-(cit103)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"034108","DOI":"10.1063\/1.2148954","volume":"124","author":"Grimme","year":"2006","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit104)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9095","DOI":"10.1063\/1.1569242","volume":"118","author":"Grimme","year":"2003","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit105)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"124114","DOI":"10.1063\/1.3697678","volume":"136","author":"Karton","year":"2012","journal-title":"J. Chem. Phys."},{"key":"C8CP02932F-(cit106)\/*[position()=1]","first-page":"296","volume":"3","author":"Paranjothy","year":"2013","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"C8CP02932F-(cit107)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1044","DOI":"10.1038\/nchem.2099","volume":"6","author":"Wang","year":"2014","journal-title":"Nat. Chem."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2018\/CP\/C8CP02932F","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,17]],"date-time":"2024-04-17T20:23:41Z","timestamp":1713385421000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=C8CP02932F"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018]]},"references-count":106,"journal-issue":{"issue":"34","published-print":{"date-parts":[[2018]]}},"URL":"https:\/\/doi.org\/10.1039\/c8cp02932f","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/C8CP02932F","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"A. J. C. Varandas (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-1501-3317","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 8 May 2018; Accepted 31 July 2018; Accepted Manuscript published 31 July 2018; Advance Article published 16 August 2018; Version of Record published 29 August 2018","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}