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Rev.: Comput. Mol. Sci."},{"key":"ref57\/cit57","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":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"2618","DOI":"10.1021\/jp003843l","volume":"105","author":"van Maaren P. J.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/S0166-1280(98)00350-9","volume":"458","author":"Swart M.","year":"1999","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"Essmann U.","year":"1995","journal-title":"J. Chem. 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