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Chem."},{"key":"D3CP01216F\/cit44\/1","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP01216F\/cit45\/1","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP01216F\/cit46\/1","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit47\/1","doi-asserted-by":"crossref","first-page":"2584","DOI":"10.1063\/1.470984","volume":"104","author":"Ho","year":"1996","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit48\/1","doi-asserted-by":"crossref","first-page":"1923","DOI":"10.1021\/acs.jcim.7b00090","volume":"57","author":"Unke","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D3CP01216F\/cit49\/1","doi-asserted-by":"crossref","first-page":"1515","DOI":"10.1063\/1.1696963","volume":"43","author":"Harris","year":"1965","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit50\/1","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.cpc.2003.10.003","volume":"163","author":"Tennyson","year":"2004","journal-title":"Comput. Phys. Commun."},{"key":"D3CP01216F\/cit51\/1","doi-asserted-by":"crossref","first-page":"1383","DOI":"10.1063\/1.1764501","volume":"121","author":"Yagi","year":"2004","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit52\/1","doi-asserted-by":"crossref","first-page":"1823","DOI":"10.1063\/1.479452","volume":"111","author":"Chaban","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit53\/1","doi-asserted-by":"crossref","first-page":"3541","DOI":"10.1063\/1.1494978","volume":"117","author":"Matsunaga","year":"2002","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit54\/1","doi-asserted-by":"crossref","first-page":"7169","DOI":"10.1039\/C9CP06869D","volume":"22","author":"Pracht","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP01216F\/cit55\/1","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D3CP01216F\/cit56\/1","doi-asserted-by":"crossref","first-page":"034108","DOI":"10.1063\/1.2148954","volume":"124","author":"Grimme","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit57\/1","doi-asserted-by":"crossref","first-page":"124115","DOI":"10.1063\/1.2712433","volume":"126","author":"Neese","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit58\/1","doi-asserted-by":"crossref","first-page":"124103","DOI":"10.1063\/5.0002515","volume":"152","author":"Felker","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit59\/1","doi-asserted-by":"crossref","first-page":"014108","DOI":"10.1063\/1.1824881","volume":"122","author":"Barone","year":"2005","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit60\/1","doi-asserted-by":"crossref","first-page":"221106","DOI":"10.1063\/1.2817618","volume":"127","author":"Adler","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit61\/1","doi-asserted-by":"crossref","first-page":"164102","DOI":"10.1063\/1.2712434","volume":"126","author":"Werner","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit62\/1","doi-asserted-by":"crossref","first-page":"084102","DOI":"10.1063\/1.2831537","volume":"128","author":"Peterson","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D3CP01216F\/cit63\/1","doi-asserted-by":"crossref","first-page":"184108","DOI":"10.1063\/1.3009271","volume":"129","author":"Yousaf","year":"2008","journal-title":"J. Chem. 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