{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T14:59:09Z","timestamp":1776178749311,"version":"3.50.1"},"reference-count":166,"publisher":"American Chemical Society (ACS)","issue":"11","funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["EXCL\/QEQ-COM\/0394\/2012"],"award-info":[{"award-number":["EXCL\/QEQ-COM\/0394\/2012"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PEST-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["PEST-C\/EQB\/LA0006\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/AAG-MAA\/4657\/2012"],"award-info":[{"award-number":["PTDC\/AAG-MAA\/4657\/2012"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/CEQ-COM3249\/2012"],"award-info":[{"award-number":["PTDC\/CEQ-COM3249\/2012"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BD\/78397\/2011"],"award-info":[{"award-number":["SFRH\/BD\/78397\/2011"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/98132\/2013"],"award-info":[{"award-number":["SFRH\/BPD\/98132\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"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":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2014,11,11]]},"DOI":"10.1021\/ct500840f","type":"journal-article","created":{"date-parts":[[2014,9,29]],"date-time":"2014-09-29T20:21:58Z","timestamp":1412022118000},"page":"4842-4856","source":"Crossref","is-referenced-by-count":43,"title":["Benchmarking of Density Functionals for the Accurate Description of Thiol\u2013Disulfide Exchange"],"prefix":"10.1021","volume":"10","author":[{"given":"Rui P. P.","family":"Neves","sequence":"first","affiliation":[{"name":"REQUIMTE,\rDepartamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007 Porto, Portugal"}]},{"given":"Pedro A.","family":"Fernandes","sequence":"additional","affiliation":[{"name":"REQUIMTE,\rDepartamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007 Porto, Portugal"}]},{"given":"Ant\u00f3nio J. C.","family":"Varandas","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica, and Centro de Qu\u00edmica, Universidade de Coimbra, 3004-535 Coimbra, Portugal"}]},{"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[{"name":"REQUIMTE,\rDepartamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007 Porto, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2014,10,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1146\/annurev.genet.32.1.163","volume":"32","author":"Rietsch A.","year":"1998","journal-title":"Annu. Rev. Genet."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"4207","DOI":"10.1021\/bi992922o","volume":"39","author":"Wedemeyer W. J.","year":"2000","journal-title":"Biochemistry"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1093\/protein\/gzt063","volume":"27","author":"Bo\u0161njak I.","year":"2014","journal-title":"Protein Eng., Des. Sel."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"836","DOI":"10.1038\/nrm954","volume":"3","author":"Sevier C. S.","year":"2002","journal-title":"Nat. Rev. Mol. Cell Biol."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1016\/S0968-0004(03)00057-4","volume":"28","author":"Hogg P. J.","year":"2003","journal-title":"Trends Biochem. Sci."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1002\/chem.200305343","volume":"10","author":"Fernandes P. A.","year":"2004","journal-title":"Chem.\u2014Eur. J."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"7391","DOI":"10.1021\/jo960917+","volume":"61","author":"Rabenstein D. L.","year":"1996","journal-title":"J. Org. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2308","DOI":"10.1021\/jp109428g","volume":"115","author":"Iozzi M. F.","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"7944","DOI":"10.1073\/pnas.89.17.7944","volume":"89","author":"Rothwarf D. M.","year":"1992","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1002\/bip.20972","volume":"89","author":"David C.","year":"2008","journal-title":"Biopolymers"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"633","DOI":"10.1002\/9780470034408.ch13","volume-title":"Sulphur-Containing Functional Groups","author":"Singh R.","year":"1993"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1038\/317267a0","volume":"317","author":"Edman J. C.","year":"1985","journal-title":"Nature"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2511","DOI":"10.1021\/jp7104665","volume":"112","author":"Carvalho A. T. P.","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"16790","DOI":"10.1021\/ja104763q","volume":"132","author":"Li W.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"e59175","DOI":"10.1371\/journal.pone.0059175","volume":"8","author":"Levin L.","year":"2013","journal-title":"PLoS One"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"542","DOI":"10.1017\/S0305004100011683","volume":"23","author":"Thomas L. H.","year":"1927","journal-title":"Math. Proc. Cambridge Philos. Soc."},{"key":"ref17\/cit17","first-page":"602","author":"Fermi E.","year":"1927","journal-title":"Rend. Accad. Naz. Lincei"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"Hohenberg P.","year":"1964","journal-title":"Phys. Rev."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1533","DOI":"10.1080\/00268979909483096","volume":"96","author":"Maurice D.","year":"1999","journal-title":"Mol. Phys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/0009-2614(94)00070-0","volume":"219","author":"Head-Gordon M.","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1910","DOI":"10.1063\/1.443164","volume":"76","author":"Purvis G. D.","year":"1982","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","volume":"157","author":"Raghavachari K.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5033","DOI":"10.1063\/1.1390516","volume":"115","author":"Van Voorhis T.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai T.","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1187","DOI":"10.1063\/1.1760074","volume":"121","author":"Heyd J.","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"154109","DOI":"10.1063\/1.2723119","volume":"126","author":"Vydrov O. A.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"234109","DOI":"10.1063\/1.2409292","volume":"125","author":"Vydrov O. A.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"074106","DOI":"10.1063\/1.2244560","volume":"125","author":"Vydrov O. A.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"084106","DOI":"10.1063\/1.2834918","volume":"128","author":"Chai J.-D.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2310","DOI":"10.1021\/ct3002656","volume":"8","author":"Peverati R.","year":"2012","journal-title":"J. Chem. Theor. Comput."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"13171","DOI":"10.1039\/c2cp42025b","volume":"14","author":"Peverati R.","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"16187","DOI":"10.1039\/c2cp42576a","volume":"14","author":"Peverati R.","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"034108","DOI":"10.1063\/1.2148954","volume":"124","author":"Grimme S.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"12868","DOI":"10.1021\/jp801805p","volume":"112","author":"Karton A.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"4398","DOI":"10.1039\/b608478h","volume":"8","author":"Schwabe T.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"20801","DOI":"10.1021\/jp1070852","volume":"114","author":"Kozuch S.","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"194105","DOI":"10.1063\/1.3424845","volume":"132","author":"Zhang I. Y.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"104105","DOI":"10.1063\/1.3488649","volume":"133","author":"Zhang I. Y.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"4963","DOI":"10.1073\/pnas.0901093106","volume":"106","author":"Zhang Y.","year":"2009","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2281","DOI":"10.1021\/ct900649e","volume":"6","author":"Ribeiro A. n. J. M.","year":"2010","journal-title":"J. Chem. Theor. Comput."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"6670","DOI":"10.1039\/c0cp02984j","volume":"13","author":"Goerigk L.","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"3898","DOI":"10.1021\/ct200309v","volume":"7","author":"Br\u00e1s N. F.","year":"2011","journal-title":"J. Chem. Theor. Comput."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"2079","DOI":"10.1002\/jcc.23349","volume":"34","author":"Sousa S. F.","year":"2013","journal-title":"J. Comput. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1021\/ct900489g","volume":"6","author":"Goerigk L.","year":"2010","journal-title":"J. Chem. Theor. Comput."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","DOI":"10.1098\/rsta.2012.0476","volume":"372","author":"Peverati R.","year":"2014","journal-title":"Philos. Trans. R. Soc., A"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1007\/BF01119803","volume":"9","author":"Ondarza R.","year":"1989","journal-title":"Biosci. Rep."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1146\/annurev-biophys-050511-102321","volume":"41","author":"Fass D.","year":"2012","journal-title":"Annu. Rev. Biophys."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1021\/ct1006604","volume":"7","author":"Zhao Y.","year":"2011","journal-title":"J. Chem. Theor. Comput."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/j.cplett.2010.11.062","volume":"501","author":"Dumont \u00c9.","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme S.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme S.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"Grimme S.","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref54\/cit54","volume":"122","author":"Becke A. D.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"561","DOI":"10.1002\/qua.560140504","volume":"14","author":"Bartlett R. J.","year":"1978","journal-title":"Int. J. Quantum Chem."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1002\/qua.560140503","volume":"14","author":"Pople J. A.","year":"1978","journal-title":"Int. J. Quantum Chem."},{"key":"ref57\/cit57","volume-title":"Correlation Effects in Atoms and Molecules","volume":"14","author":"C\u00ed\u017eek J.","year":"1969"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"5968","DOI":"10.1063\/1.453520","volume":"87","author":"Pople J. A.","year":"1987","journal-title":"J. Chem. Phys."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"7382","DOI":"10.1063\/1.455269","volume":"89","author":"Scuseria G. E.","year":"1988","journal-title":"J. Chem. Phys."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"3700","DOI":"10.1063\/1.455827","volume":"90","author":"Scuseria G. E.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker T.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/S0009-2614(98)00111-0","volume":"286","author":"Halkier A.","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/S0009-2614(98)00866-5","volume":"294","author":"Truhlar D. G.","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"6624","DOI":"10.1021\/jp052571p","volume":"109","author":"Zhao Y.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"244105","DOI":"10.1063\/1.2741259","volume":"126","author":"Varandas A. J. C.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"32557","DOI":"10.1074\/jbc.M110.141960","volume":"285","author":"Angelucci F.","year":"2010","journal-title":"J. Biol. Chem."},{"key":"ref67\/cit67","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2009"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T. H.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"Kendall R. A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","author":"Woon D. E.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"Barone V.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"Cossi M.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"11802","DOI":"10.1021\/ja026759n","volume":"124","author":"Hobza P.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/S0009-2614(02)01423-9","volume":"365","author":"Jurecka P.","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","DOI":"10.1063\/1.1906205","volume":"122","author":"Daabkowska I.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfie R.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre W. J.","year":"1972","journal-title":"J. Chem. Phys."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"Hariharan P. C.","year":"1973","journal-title":"Theor. Chim. Acta"},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1080\/00268977400100171","volume":"27","author":"Hariharan P. C.","year":"1974","journal-title":"Mol. Phys."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/0009-2614(80)80628-2","volume":"76","author":"Gordon M. S.","year":"1980","journal-title":"Chem. Phys. Lett."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"3654","DOI":"10.1063\/1.444267","volume":"77","author":"Francl M. M.","year":"1982","journal-title":"J. Chem. Phys."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/jcc.540040303","volume":"4","author":"Clark T.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"2565","DOI":"10.1002\/jcc.21013","volume":"29","author":"Bras N. F.","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"15496","DOI":"10.1021\/ja204229m","volume":"133","author":"Oliveira E. F.","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"13436","DOI":"10.1021\/ja304601k","volume":"134","author":"Ribeiro A. J. M.","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"7146","DOI":"10.1021\/ja310165u","volume":"135","author":"Gesto D. S.","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"ref87\/cit87","doi-asserted-by":"crossref","DOI":"10.1063\/1.4846295","volume":"139","author":"Maranzana A.","year":"2013","journal-title":"J. Chem. Phys."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"19064","DOI":"10.1021\/ja409896y","volume":"135","author":"Sekharan S.","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"ref89\/cit89","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C. T.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref91\/cit91","doi-asserted-by":"crossref","first-page":"1040","DOI":"10.1063\/1.470829","volume":"104","author":"Becke A. D.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref92\/cit92","doi-asserted-by":"crossref","first-page":"7393","DOI":"10.1021\/jp401384d","volume":"117","author":"Varandas A. J. C.","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"ref93\/cit93","doi-asserted-by":"crossref","first-page":"1327","DOI":"10.1002\/qua.24580","volume":"118","author":"Varandas A. J. C.","year":"2014","journal-title":"Int. J. Quantum Chem."},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1002\/jcc.23458","volume":"35","author":"Viegas L. P.","year":"2014","journal-title":"J. Comput. Chem."},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","author":"Mclean A. D.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"ref96\/cit96","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan R.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"ref97\/cit97","doi-asserted-by":"crossref","first-page":"3265","DOI":"10.1063\/1.447079","volume":"80","author":"Frisch M. J.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref98\/cit98","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","volume":"100","author":"Sch\u00e4fer A.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref99\/cit99","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1021\/ct900639j","volume":"6","author":"Wheeler S. E.","year":"2010","journal-title":"J. Chem. Theor. Comput."},{"key":"ref100\/cit100","doi-asserted-by":"crossref","first-page":"3540","DOI":"10.1063\/1.1383587","volume":"115","author":"Iikura H.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref101\/cit101","doi-asserted-by":"crossref","first-page":"3240","DOI":"10.1021\/ct400321m","volume":"9","author":"Goerigk L.","year":"2013","journal-title":"J. Chem. Theor. Comput."},{"key":"ref102\/cit102","doi-asserted-by":"crossref","first-page":"10439","DOI":"10.1021\/jp0734474","volume":"111","author":"Sousa S. F.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref103\/cit103","doi-asserted-by":"crossref","first-page":"5526","DOI":"10.1039\/c2dt12232d","volume":"41","author":"Minenkov Y.","year":"2012","journal-title":"Dalton Trans."},{"key":"ref104\/cit104","doi-asserted-by":"crossref","first-page":"1918","DOI":"10.1021\/ct301064t","volume":"9","author":"Kozuch S.","year":"2013","journal-title":"J. Chem. Theor. Comput."},{"key":"ref105\/cit105","doi-asserted-by":"crossref","first-page":"2747","DOI":"10.1039\/b719294k","volume":"10","author":"Valdes H.","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref106\/cit106","doi-asserted-by":"crossref","first-page":"2248","DOI":"10.1021\/ct900174f","volume":"5","author":"Valdes H.","year":"2009","journal-title":"J. Chem. Theor. Comput."},{"key":"ref107\/cit107","doi-asserted-by":"crossref","first-page":"10824","DOI":"10.1021\/jo302156p","volume":"77","author":"Kruse H.","year":"2012","journal-title":"J. Org. Chem."},{"key":"ref108\/cit108","doi-asserted-by":"crossref","first-page":"966","DOI":"10.1002\/jcc.20404","volume":"27","author":"Carvalho A. T. P.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref109\/cit109","doi-asserted-by":"crossref","first-page":"5758","DOI":"10.1021\/jp053275f","volume":"110","author":"Carvalho A. T. P.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref110\/cit110","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1016\/j.pbiomolbio.2005.06.012","volume":"91","author":"Carvalho A. P.","year":"2006","journal-title":"Prog. Biophys. Mol. Biol."},{"key":"ref111\/cit111","doi-asserted-by":"crossref","first-page":"710","DOI":"10.1002\/jcc.21086","volume":"30","author":"Carvalho A. T. P.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref112\/cit112","doi-asserted-by":"crossref","first-page":"7222","DOI":"10.1073\/pnas.0511035103","volume":"103","author":"Wiita A. P.","year":"2006","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref113\/cit113","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1038\/nature06231","volume":"450","author":"Wiita A. P.","year":"2007","journal-title":"Nature"},{"key":"ref114\/cit114","doi-asserted-by":"crossref","first-page":"18961","DOI":"10.1074\/jbc.R109.011932","volume":"285","author":"Alegre-Cebollada J.","year":"2010","journal-title":"J. Biol. Chem."},{"key":"ref115\/cit115","volume-title":"Electronic Structure of Solids \u201891","volume":"11","author":"Perdew J. P.","year":"1991"},{"key":"ref116\/cit116","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","volume":"46","author":"Perdew J. P.","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref117\/cit117","doi-asserted-by":"crossref","first-page":"4978","DOI":"10.1103\/PhysRevB.48.4978.2","volume":"48","author":"Perdew J. P.","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref118\/cit118","doi-asserted-by":"crossref","first-page":"16533","DOI":"10.1103\/PhysRevB.54.16533","volume":"54","author":"Perdew J. P.","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref119\/cit119","volume-title":"Electronic Density Functional Theory: Recent Progress and New Directions","author":"Burke K.","year":"1998"},{"key":"ref120\/cit120","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1063\/1.475428","volume":"108","author":"Adamo C.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref121\/cit121","doi-asserted-by":"crossref","first-page":"3405","DOI":"10.1063\/1.1774975","volume":"121","author":"Boese A. D.","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref122\/cit122","doi-asserted-by":"crossref","first-page":"2715","DOI":"10.1021\/jp049908s","volume":"108","author":"Zhao Y.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref123\/cit123","doi-asserted-by":"crossref","first-page":"2751","DOI":"10.1021\/ct100364x","volume":"6","author":"Viegas L. P.","year":"2010","journal-title":"J. Chem. Theor. Compupt."},{"key":"ref124\/cit124","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"Kohn W.","year":"1965","journal-title":"Phys. Rev."},{"key":"ref125\/cit125","volume-title":"The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids","volume":"4","author":"Slater J. C.","year":"1974"},{"key":"ref126\/cit126","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"Vosko S. H.","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref127\/cit127","doi-asserted-by":"crossref","first-page":"5048","DOI":"10.1103\/PhysRevB.23.5048","volume":"23","author":"Perdew J. P.","year":"1981","journal-title":"Phys. Rev. B"},{"key":"ref128\/cit128","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref129\/cit129","doi-asserted-by":"crossref","first-page":"3761","DOI":"10.1103\/PhysRevA.39.3761","volume":"39","author":"Becke A. D.","year":"1989","journal-title":"Phys. Rev. A"},{"key":"ref130\/cit130","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","volume":"157","author":"Miehlich B.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref131\/cit131","doi-asserted-by":"crossref","first-page":"16883","DOI":"10.1021\/j100046a014","volume":"99","author":"Devlin F. J.","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref132\/cit132","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1080\/002689796173813","volume":"89","author":"Gill P. M. W.","year":"1996","journal-title":"Mol. Phys."},{"key":"ref133\/cit133","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew J. P.","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref134\/cit134","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1016\/S0009-2614(97)00651-9","volume":"274","author":"Adamo C.","year":"1997","journal-title":"Chem. Phys. Lett."},{"key":"ref135\/cit135","doi-asserted-by":"crossref","first-page":"8554","DOI":"10.1063\/1.475007","volume":"107","author":"Becke A. D.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref136\/cit136","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1103\/PhysRevLett.78.1396","volume":"78","author":"Perdew J. P.","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"ref137\/cit137","doi-asserted-by":"crossref","first-page":"418","DOI":"10.1002\/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V","volume":"19","author":"Adamo C.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref138\/cit138","doi-asserted-by":"crossref","first-page":"3313","DOI":"10.1063\/1.476928","volume":"109","author":"Ernzerhof M.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref139\/cit139","doi-asserted-by":"crossref","first-page":"6264","DOI":"10.1063\/1.477267","volume":"109","author":"Hamprecht F. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref140\/cit140","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1002\/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2","volume":"69","author":"Rey J.","year":"1998","journal-title":"Int. J. Quantum Chem."},{"key":"ref141\/cit141","doi-asserted-by":"crossref","first-page":"9624","DOI":"10.1063\/1.476438","volume":"108","author":"Schmider H. L.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref142\/cit142","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1063\/1.476577","volume":"109","author":"Van Voorhis T.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref143\/cit143","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo C.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref144\/cit144","doi-asserted-by":"crossref","first-page":"2544","DOI":"10.1103\/PhysRevLett.82.2544","volume":"82","author":"Perdew J. P.","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"ref145\/cit145","doi-asserted-by":"crossref","first-page":"4811","DOI":"10.1021\/jp000497z","volume":"104","author":"Lynch B. J.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ref146\/cit146","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1080\/00268970010018431","volume":"99","author":"Handy N. C.","year":"2001","journal-title":"Mol. Phys."},{"key":"ref147\/cit147","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1016\/S0009-2614(01)00581-4","volume":"341","author":"Hoe W. M.","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"ref148\/cit148","doi-asserted-by":"crossref","first-page":"9233","DOI":"10.1063\/1.1412605","volume":"115","author":"Wilson P. J.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref149\/cit149","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/poc.548","volume":"15","author":"Kormos B. L.","year":"2002","journal-title":"J. Phys. Org. Chem."},{"key":"ref150\/cit150","doi-asserted-by":"crossref","first-page":"10465","DOI":"10.1063\/1.1521432","volume":"117","author":"Toulouse J.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref151\/cit151","doi-asserted-by":"crossref","first-page":"3005","DOI":"10.1063\/1.1589004","volume":"119","author":"Boese A. D.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref152\/cit152","doi-asserted-by":"crossref","first-page":"1384","DOI":"10.1021\/jp021590l","volume":"107","author":"Lynch B. J.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref153\/cit153","volume":"91","author":"Tao J. M.","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"ref154\/cit154","doi-asserted-by":"crossref","first-page":"2673","DOI":"10.1073\/pnas.0308730100","volume":"101","author":"Xu X.","year":"2004","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref155\/cit155","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1021\/jp048147q","volume":"108","author":"Zhao Y.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref156\/cit156","doi-asserted-by":"crossref","first-page":"15677","DOI":"10.1021\/jp052436c","volume":"109","author":"Dahlke E. E.","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref157\/cit157","doi-asserted-by":"crossref","first-page":"2012","DOI":"10.1021\/jp045141s","volume":"109","author":"Zhao Y.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref158\/cit158","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1021\/ct049851d","volume":"1","author":"Zhao Y.","year":"2005","journal-title":"J. Chem. Theor. Comput."},{"key":"ref159\/cit159","doi-asserted-by":"crossref","first-page":"364","DOI":"10.1021\/ct0502763","volume":"2","author":"Zhao Y.","year":"2006","journal-title":"J. Chem. Theor. Comput."},{"key":"ref160\/cit160","doi-asserted-by":"crossref","first-page":"13126","DOI":"10.1021\/jp066479k","volume":"110","author":"Zhao Y.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref161\/cit161","doi-asserted-by":"crossref","first-page":"5121","DOI":"10.1021\/jp060231d","volume":"110","author":"Zhao Y.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref162\/cit162","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao Y.","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"ref163\/cit163","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.103.026403","volume":"103","author":"Perdew J. P.","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"ref164\/cit164","doi-asserted-by":"crossref","DOI":"10.1063\/1.3663871","volume":"135","author":"Peverati R.","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref165\/cit165","doi-asserted-by":"crossref","first-page":"4989","DOI":"10.1021\/ct300778e","volume":"8","author":"Austin A.","year":"2012","journal-title":"J. Chem. Theor. Comput."},{"key":"ref166\/cit166","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1021\/jz201525m","volume":"3","author":"Peverati R.","year":"2012","journal-title":"J. Phys. Chem. Lett."}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ct500840f","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T02:20:33Z","timestamp":1681784433000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ct500840f"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,10,15]]},"references-count":166,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2014,11,11]]}},"alternative-id":["10.1021\/ct500840f"],"URL":"https:\/\/doi.org\/10.1021\/ct500840f","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,10,15]]}}}