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Rev."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"3027","DOI":"10.1021\/jp1101913","volume":"115","author":"Steindal A. H.","year":"2011","journal-title":"J. Phys. Chem. B"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2829","DOI":"10.1021\/ct100267s","volume":"6","author":"Marenich A. V.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/anie.200802019","volume":"48","author":"Senn H. M.","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"2471","DOI":"10.1103\/PhysRevLett.55.2471","volume":"55","author":"Car R.","year":"1985","journal-title":"Phys. Rev. Lett."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1007\/s00214-006-0172-7","volume":"117","author":"Ohrn A.","year":"2007","journal-title":"Theor. Chem. 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Quantum Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens P. J.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref39\/cit39","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":"ref40\/cit40","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":"ref41\/cit41","volume-title":"Gaussian 09","author":"Frisch M. 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