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Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"5666","DOI":"10.1021\/j100378a012","volume":"94","author":"Falcetta M. F.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"2903","DOI":"10.1021\/ja00008a018","volume":"113","author":"Falcetta M. F.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"7570","DOI":"10.1021\/j100198a017","volume":"96","author":"Burrow. P. D.","year":"1992","journal-title":"J. Phys. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"13506","DOI":"10.1021\/j100102a013","volume":"98","author":"Juang C.-Y.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1109","DOI":"10.1103\/PhysRevA.1.1109","volume":"1","author":"Hazi A. U.","year":"1970","journal-title":"Phys. Rev. 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S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. 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