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Sci."},{"key":"ref9\/cit9b","doi-asserted-by":"crossref","first-page":"2291","DOI":"10.1021\/jo01270a024","volume":"33","author":"Huisgen R.","year":"1968","journal-title":"J. Org. Chem."},{"key":"ref9\/cit9c","doi-asserted-by":"crossref","first-page":"4642","DOI":"10.1021\/ja00249a030","volume":"109","author":"McDouall J. J. W","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ref10\/cit10a","doi-asserted-by":"crossref","first-page":"2285","DOI":"10.1021\/jo01270a023","volume":"33","author":"Firestone R. A.","year":"1968","journal-title":"J. Org. Chem."},{"key":"ref10\/cit10b","doi-asserted-by":"crossref","first-page":"4085","DOI":"10.1021\/jo00371a039","volume":"51","author":"Huisgen R.","year":"1986","journal-title":"J. Org. 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Soc."},{"key":"ref18\/cit18j","doi-asserted-by":"crossref","first-page":"9421","DOI":"10.1021\/jp971663e","volume":"101","author":"Olzmann M.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ref19\/cit19a","doi-asserted-by":"crossref","first-page":"3631","DOI":"10.1021\/ol061016i","volume":"8","author":"Wodrich M. D.","year":"2006","journal-title":"Org. Lett."},{"key":"ref19\/cit19b","doi-asserted-by":"crossref","first-page":"2936","DOI":"10.1021\/jp004262z","volume":"105","author":"Lynch B. J.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref19\/cit19c","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":"ref19\/cit19d","doi-asserted-by":"crossref","first-page":"19046","DOI":"10.1021\/jp0534434","volume":"109","author":"Zhao Y.","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref20\/cit20a","doi-asserted-by":"crossref","first-page":"2030","DOI":"10.1021\/ct800252z","volume":"4","author":"Peverati R.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref20\/cit20d","doi-asserted-by":"crossref","first-page":"3949","DOI":"10.1063\/1.1344891","volume":"114","author":"Tsuzuki S.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref20\/cit20e","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1002\/poc.871","volume":"18","author":"Duncan J. A.","year":"2005","journal-title":"J. Phys. Org. Chem."},{"key":"ref20\/cit20f","doi-asserted-by":"crossref","first-page":"5850","DOI":"10.1021\/jp994429s","volume":"104","author":"Redfern P. C.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ref21\/cit21a","doi-asserted-by":"crossref","first-page":"9542","DOI":"10.1021\/jp052504v","volume":"109","author":"Ess D. H.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref21\/cit21b","doi-asserted-by":"crossref","first-page":"11445","DOI":"10.1021\/jp035501w","volume":"107","author":"Guner V.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref22\/cit22a","doi-asserted-by":"crossref","first-page":"5622","DOI":"10.1063\/1.456415","volume":"90","author":"Pople J. A.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22b","doi-asserted-by":"crossref","first-page":"2537","DOI":"10.1063\/1.458892","volume":"93","author":"Curtiss L. A.","year":"1990","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22c","doi-asserted-by":"crossref","first-page":"7221","DOI":"10.1063\/1.460205","volume":"94","author":"Curtiss L. A.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22d","doi-asserted-by":"crossref","first-page":"7764","DOI":"10.1063\/1.477422","volume":"109","author":"Curtiss L. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22e","doi-asserted-by":"crossref","first-page":"810","DOI":"10.1002\/wcms.59","volume":"1","author":"Curtiss L. A.","year":"2011","journal-title":"Comput. Mol. Sci."},{"key":"ref23\/cit23a","doi-asserted-by":"crossref","first-page":"2822","DOI":"10.1063\/1.477924","volume":"110","author":"Montgomery J. A.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23b","doi-asserted-by":"crossref","first-page":"1843","DOI":"10.1063\/1.442208","volume":"75","author":"Nyden M. R.","year":"1981","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23c","doi-asserted-by":"crossref","first-page":"6081","DOI":"10.1063\/1.460447","volume":"94","author":"Al-Laham M. A.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23d","doi-asserted-by":"crossref","first-page":"6091","DOI":"10.1063\/1.460448","volume":"94","author":"Petersson G. A.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23e","doi-asserted-by":"crossref","first-page":"10570","DOI":"10.1063\/1.477794","volume":"109","author":"Petersson G. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23f","doi-asserted-by":"crossref","first-page":"6532","DOI":"10.1063\/1.481224","volume":"112","author":"Montgomery J. A.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1843","DOI":"10.1063\/1.479454","volume":"111","author":"Martin J. M. L.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1798","DOI":"10.1021\/jp710104d","volume":"112","author":"Wheeler S. E.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1667","DOI":"10.1021\/ct2001057","volume":"7","author":"Xu X.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref27\/cit27","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":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1849","DOI":"10.1021\/ct800246v","volume":"4","author":"Zhao Y.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref29\/cit29a","doi-asserted-by":"crossref","first-page":"6860","DOI":"10.1021\/jp7112363","volume":"112","author":"Zhao Y.","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"ref29\/cit29b","doi-asserted-by":"crossref","first-page":"4279","DOI":"10.1021\/ol701872z","volume":"9","author":"Rokob T. A.","year":"2007","journal-title":"Org. Lett."},{"key":"ref29\/cit29c","doi-asserted-by":"crossref","first-page":"3304","DOI":"10.1021\/ja903653j","volume":"132","author":"Wheeler S. E.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref29\/cit29d","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1021\/ct900639j","volume":"6","author":"Wheeler S. E.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref30\/cit30a","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":"ref30\/cit30b","doi-asserted-by":"crossref","first-page":"11199","DOI":"10.1021\/jp0720791","volume":"111","author":"Grimme S.","year":"2007","journal-title":"J. Phys. Chem. C"},{"key":"ref31\/cit31a","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1021\/ct600224b","volume":"3","author":"Grimme S.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref31\/cit31b","doi-asserted-by":"crossref","first-page":"2118","DOI":"10.1021\/jo062446p","volume":"72","author":"Grimme S.","year":"2007","journal-title":"J. Org. Chem."},{"key":"ref31\/cit31c","doi-asserted-by":"crossref","first-page":"5287","DOI":"10.1039\/b612585a","volume":"8","author":"Antony J.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref31\/cit31d","doi-asserted-by":"crossref","first-page":"8056","DOI":"10.1021\/ja101044c","volume":"132","author":"Sieffert N.","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref31\/cit31e","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme S.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref31\/cit31f","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":"ref33\/cit33a","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":"ref33\/cit33b","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":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"3060","DOI":"10.1021\/ct9003299","volume":"5","author":"Neese F.","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref35\/cit35a","doi-asserted-by":"crossref","first-page":"3067","DOI":"10.1021\/jp050036j","volume":"109","author":"Grimme S.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref35\/cit35b","doi-asserted-by":"crossref","first-page":"9095","DOI":"10.1063\/1.1569242","volume":"118","author":"Grimme S.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref35\/cit35c","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1016\/j.cplett.2004.05.063","volume":"392","author":"Gerenkamp M.","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref36\/cit36a","doi-asserted-by":"crossref","first-page":"641","DOI":"10.1021\/ar800241t","volume":"42","author":"Neese F.","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"ref36\/cit36b","doi-asserted-by":"crossref","first-page":"808","DOI":"10.1021\/ct800568m","volume":"5","author":"Zheng J.","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref36\/cit36c","doi-asserted-by":"crossref","first-page":"2758","DOI":"10.1039\/b718494h","volume":"10","author":"Bachorz R.","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref36\/cit36d","doi-asserted-by":"crossref","first-page":"6106","DOI":"10.1039\/b709669k","volume":"9","author":"Takatani T.","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref36\/cit36e","doi-asserted-by":"crossref","first-page":"4072","DOI":"10.1039\/b608623c","volume":"8","author":"Hill J. G.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref36\/cit36g","doi-asserted-by":"crossref","first-page":"6468","DOI":"10.1002\/chem.200400250","volume":"10","author":"Goumans T. P. M.","year":"2004","journal-title":"Chem.\u2014Eur. J."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"7650","DOI":"10.1063\/1.478676","volume":"110","author":"Baboul A. G.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38a","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/j.cplett.2010.07.008","volume":"495","author":"Bouchoux G.","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"ref38\/cit38b","doi-asserted-by":"crossref","first-page":"034307","DOI":"10.1063\/1.2426336","volume":"126","author":"Zhang M.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38c","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1016\/j.jfluchem.2010.01.010","volume":"131","author":"Zhang J.","year":"2010","journal-title":"J. Fluorine Chem."},{"key":"ref38\/cit38d","doi-asserted-by":"crossref","first-page":"6632","DOI":"10.1021\/ja9004927","volume":"131","author":"Garcia Y.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref38\/cit38e","doi-asserted-by":"crossref","first-page":"10861","DOI":"10.1021\/jp074167r","volume":"111","author":"Yang Y.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"11771","DOI":"10.1021\/jp075132u","volume":"111","author":"Vandeputte A. G.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref40\/cit40a","doi-asserted-by":"crossref","first-page":"787","DOI":"10.1002\/cjoc.200890147","volume":"26","author":"Meng X.","year":"2008","journal-title":"Chin. J. Chem."},{"key":"ref40\/cit40b","doi-asserted-by":"crossref","first-page":"3129","DOI":"10.1021\/jo035306d","volume":"69","author":"Feng Y.","year":"2004","journal-title":"J. Org. Chem."},{"key":"ref40\/cit40c","doi-asserted-by":"crossref","first-page":"3070","DOI":"10.1039\/b504941e","volume":"7","author":"Range K.","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref40\/cit40d","doi-asserted-by":"crossref","first-page":"1734","DOI":"10.1021\/jp045883l","volume":"109","author":"Anantharaman B.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"3898","DOI":"10.1021\/jp0221993","volume":"107","author":"Lynch B. J.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1063\/1.1321305","volume":"114","author":"Curtiss L. A.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45a","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1016\/j.cplett.2006.12.055","volume":"435","author":"Sirjean B.","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"ref45\/cit45b","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1002\/cjoc.200590194","volume":"23","author":"Qi X.","year":"2005","journal-title":"Chin. J. Chem."},{"key":"ref46\/cit46","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":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"161103","DOI":"10.1063\/1.2126975","volume":"123","author":"Zhao Y.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref49\/cit49b","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1016\/0009-2614(90)87031-L","volume":"165","author":"Bartlett R. J.","year":"1990","journal-title":"J. Chem. Phys. Lett."},{"key":"ref49\/cit49c","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1016\/0009-2614(90)85479-V","volume":"167","author":"Bartlett R. J.","year":"1990","journal-title":"J. Chem. Phys. Lett."},{"key":"ref49\/cit49d","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1016\/0009-2614(91)80203-A","volume":"182","author":"Gauss J.","year":"1991","journal-title":"J. Chem. Phys. Lett."},{"key":"ref49\/cit49e","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0009-2614(92)87036-O","volume":"200","author":"Watts J. D.","year":"1992","journal-title":"J. Chem. Phys. Lett."},{"key":"ref49\/cit49f","doi-asserted-by":"crossref","first-page":"8718","DOI":"10.1063\/1.464480","volume":"98","author":"Watts J. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref50\/cit50a","doi-asserted-by":"crossref","first-page":"1197","DOI":"10.1021\/ct800575z","volume":"5","author":"Papajak E.","year":"2009","journal-title":"J. Chem. Theory. Comput."},{"key":"ref50\/cit50b","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":"ref50\/cit50c","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":"ref50\/cit50d","doi-asserted-by":"crossref","first-page":"9244","DOI":"10.1063\/1.1367373","volume":"114","author":"Dunning T. H.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"6779","DOI":"10.1021\/jp9029387","volume":"113","author":"Wheeler S. E.","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"ref52\/cit52","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.Gaussian 09; Gaussian, Inc., Wallingford, CT, 2009."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"5786","DOI":"10.1021\/jp811054n","volume":"113","author":"Zhao Y.","year":"2009","journal-title":"J. Phys. Chem. 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