{"id":"https://openalex.org/W1970838770","doi":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","title":"Heats of formation of organic molecules calculated by density functional theory: II. Alkanes","display_name":"Heats of formation of organic molecules calculated by density functional theory: II. Alkanes","publication_year":1998,"publication_date":"1998-09-01","ids":{"openalex":"https://openalex.org/W1970838770","doi":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","mag":"1970838770"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007743283","display_name":"Jan K. Labanowski","orcid":null},"institutions":[{"id":"https://openalex.org/I34077533","display_name":"Ohio Supercomputer Center","ror":"https://ror.org/01apna436","country_code":"US","type":"facility","lineage":["https://openalex.org/I34077533"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jan Labanowski","raw_affiliation_strings":["Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, Ohio 43212-1163","Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, Ohio 43212\u20101163"],"affiliations":[{"raw_affiliation_string":"Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, Ohio 43212-1163","institution_ids":["https://openalex.org/I34077533"]},{"raw_affiliation_string":"Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, Ohio 43212\u20101163","institution_ids":["https://openalex.org/I34077533"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021775357","display_name":"Lawrence R. Schmitz","orcid":null},"institutions":[{"id":"https://openalex.org/I88694374","display_name":"Marshall University","ror":"https://ror.org/02erqft81","country_code":"US","type":"education","lineage":["https://openalex.org/I88694374"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lawrence Schmitz","raw_affiliation_strings":["Department of Chemistry, Marshall University, Huntington, West Virginia 25755"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Marshall University, Huntington, West Virginia 25755","institution_ids":["https://openalex.org/I88694374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056327046","display_name":"Kuohsiang Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kuo-Hsiang Chen","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2526","Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102526"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2526","institution_ids":["https://openalex.org/I165733156"]},{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102526","institution_ids":["https://openalex.org/I165733156"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083305824","display_name":"Norman L. Allinger","orcid":null},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Norman L. Allinger","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2526","Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102526"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2526","institution_ids":["https://openalex.org/I165733156"]},{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102526","institution_ids":["https://openalex.org/I165733156"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5083305824"],"corresponding_institution_ids":["https://openalex.org/I165733156"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.95076124,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.81908302,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"19","issue":"12","first_page":"1421","last_page":"1430"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9969000220298767,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6822771430015564},{"id":"https://openalex.org/keywords/standard-enthalpy-of-formation","display_name":"Standard enthalpy of formation","score":0.6528427004814148},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.643824577331543},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.6035304665565491},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5551000833511353},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5222873687744141},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4698352515697479},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.4629017114639282},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4593318998813629},{"id":"https://openalex.org/keywords/functional-group","display_name":"Functional group","score":0.44775527715682983},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3400897979736328},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.23332911729812622},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.16002538800239563},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.12134724855422974},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.06568795442581177}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6822771430015564},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.6528427004814148},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.643824577331543},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.6035304665565491},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5551000833511353},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5222873687744141},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4698352515697479},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.4629017114639282},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4593318998813629},{"id":"https://openalex.org/C2777332933","wikidata":"https://www.wikidata.org/wiki/Q170409","display_name":"Functional group","level":3,"score":0.44775527715682983},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3400897979736328},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.23332911729812622},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16002538800239563},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.12134724855422974},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.06568795442581177},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8299999833106995,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1571932167","https://openalex.org/W1773403794","https://openalex.org/W1987877485","https://openalex.org/W1995270225","https://openalex.org/W2023271753","https://openalex.org/W2035403296","https://openalex.org/W2038533471","https://openalex.org/W2051707493","https://openalex.org/W2057715237","https://openalex.org/W2077758283","https://openalex.org/W2086957099","https://openalex.org/W2143981217","https://openalex.org/W2156078154","https://openalex.org/W2165552150"],"related_works":["https://openalex.org/W2043818199","https://openalex.org/W4290879639","https://openalex.org/W3104088487","https://openalex.org/W3165158967","https://openalex.org/W2587744446","https://openalex.org/W2321366725","https://openalex.org/W3036172394","https://openalex.org/W2091589847","https://openalex.org/W2553018443","https://openalex.org/W2381952043"],"abstract_inverted_index":{"Heats":[0],"of":[1,3,11,65,74,78,97,104,122,128,141,146],"formation":[2,75],"alkanes":[4],"have":[5,49],"been":[6,50],"calculated":[7,21],"with":[8],"an":[9],"accuracy":[10],"better":[12],"than":[13],"0.36":[14],"kcal/mol":[15],"by":[16,22],"using":[17],"the":[18,53,79,91,112,119,123,139],"total":[19],"energy":[20],"density":[23],"functional":[24],"theory,":[25],"plus":[26],"bond":[27],"and":[28,31,42,62,130],"group":[29],"equivalents":[30,37,48,105],"statistical":[32],"mechanical":[33],"corrections.":[34],"The":[35],"necessary":[36],"were":[38],"assigned":[39],"to":[40,55,71,93,111,125],"bonds":[41],"groups":[43,103],"in":[44],"molecules.":[45],"Once":[46],"such":[47],"derived":[51],"from":[52],"fit":[54],"available":[56],"experimental":[57,142],"values":[58],"for":[59,76,82,106,118,136],"a":[60,94,116,133],"large":[61],"diverse":[63],"set":[64],"compounds,":[66,129],"they":[67],"can":[68],"be":[69,109],"used":[70],"predict":[72],"heats":[73],"compounds":[77,98],"same":[80],"class":[81,96,108],"which":[83],"these":[84],"quantities":[85],"are":[86],"not":[87],"experimentally":[88],"available.":[89],"Expanding":[90],"method":[92,135],"new":[95,102,126],"requires":[99],"that":[100,107],"only":[101],"added":[110],"scheme.":[113],"This":[114],"provides":[115],"path":[117],"systematic":[120],"expansion":[121],"model":[124],"classes":[127],"gives":[131],"us":[132],"computational":[134],"getting":[137],"around":[138],"lack":[140],"information":[143],"about":[144],"systems":[145],"interest.":[147],"\u00a9":[148],"1998":[149,160],"John":[150],"Wiley":[151],"&":[152],"Sons,":[153],"Inc.":[154],"J":[155],"Comput":[156],"Chem":[157],"19:":[158],"1421\u20131430,":[159]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
