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Soc."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1232","DOI":"10.1021\/j100825a033","volume":"65","author":"Jortner J.","year":"1961","journal-title":"J. Phys. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"2029","DOI":"10.1021\/j100816a046","volume":"66","author":"Jortner J.","year":"1961","journal-title":"J. Phys. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"7729","DOI":"10.1021\/ja00070a017","volume":"115","author":"Sheu W.-S.","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1016\/0009-2614(93)85263-N","volume":"202","author":"Sheu W.-S.","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1016\/0009-2614(94)01185-0","volume":"230","author":"Borgis D.","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/0009-2614(95)01080-S","volume":"246","author":"Takahashi N.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"2642","DOI":"10.1063\/1.470524","volume":"103","author":"Staib A.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"9027","DOI":"10.1063\/1.471635","volume":"104","author":"Staib A.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"7231","DOI":"10.1063\/1.472529","volume":"105","author":"Serxner D.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"3391","DOI":"10.1103\/PhysRevLett.79.3391","volume":"79","author":"Becker I.","year":"1997","journal-title":"Phys. Rev. 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Chem. Soc."},{"key":"ref54\/cit54","volume-title":"Gaussian 03","year":"2004"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"107401","DOI":"10.1103\/PhysRevLett.100.107401","volume":"100","author":"Brancato G.","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"014505","DOI":"10.1063\/1.3054184","volume":"130","author":"Mata R. A.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"6269","DOI":"10.1021\/j100308a038","volume":"91","author":"Berendsen H. J. C.","year":"1987","journal-title":"J. Phys. Chem."},{"key":"ref58\/cit58","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":"ref59\/cit59","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":"ref60\/cit60","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":"ref61\/cit61","unstructured":"Werner, H.J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Sch\u00fcltz, M.; Celani, P.; Korona, T.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hetzer, G.; Hrenar, T.; Knizia, G.; K\u00f6ppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pfl\u00fcger, K.; Pitzer, R.; Reiher, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A.;MOLPRO, version 2008.1, a package of ab initio programs.http:\/\/www.molpro.net."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1335","DOI":"10.1080\/00268978500101041","volume":"54","author":"Bounds D. G.","year":"1985","journal-title":"Mol. Phys."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"6483","DOI":"10.1021\/j100379a060","volume":"94","author":"Sprik M.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"4193","DOI":"10.1021\/jp980642x","volume":"102","author":"Koneshan S.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"11788","DOI":"10.1063\/1.1624362","volume":"119","author":"Heuft J. M.","year":"2003","journal-title":"J. Chem. 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