{"id":"https://openalex.org/W2041148200","doi":"https://doi.org/10.1002/jcc.540151213","title":"Heats of formation of organic molecules calculated from <i>ab initio</i> theory and a group equivalent scheme: Alkenes","display_name":"Heats of formation of organic molecules calculated from <i>ab initio</i> theory and a group equivalent scheme: Alkenes","publication_year":1994,"publication_date":"1994-12-01","ids":{"openalex":"https://openalex.org/W2041148200","doi":"https://doi.org/10.1002/jcc.540151213","mag":"2041148200"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540151213","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540151213","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/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":true,"raw_author_name":"Lawrence R. 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":"last","author":{"id":"https://openalex.org/A5108452056","display_name":"Yi Ren Chen","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":"Yi Ren Chen","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"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5021775357"],"corresponding_institution_ids":["https://openalex.org/I88694374"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.5036,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.59412392,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"15","issue":"12","first_page":"1437","last_page":"1445"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9979000091552734,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/standard-enthalpy-of-formation","display_name":"Standard enthalpy of formation","score":0.8487575054168701},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7553116083145142},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7138149738311768},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5988367199897766},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5493547320365906},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5247081518173218},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.4907315969467163},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.47945916652679443},{"id":"https://openalex.org/keywords/root-mean-square","display_name":"Root mean square","score":0.4498971998691559},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3746868073940277},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.24795451760292053},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.0849384069442749},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08251696825027466}],"concepts":[{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.8487575054168701},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7553116083145142},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7138149738311768},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5988367199897766},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5493547320365906},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5247081518173218},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.4907315969467163},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.47945916652679443},{"id":"https://openalex.org/C71907059","wikidata":"https://www.wikidata.org/wiki/Q223323","display_name":"Root mean square","level":2,"score":0.4498971998691559},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3746868073940277},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.24795451760292053},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0849384069442749},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08251696825027466}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540151213","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540151213","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320312667","display_name":"USF Health Byrd Alzheimer's Institute","ror":"https://ror.org/048768v87"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W26666596","https://openalex.org/W285629475","https://openalex.org/W1514369830","https://openalex.org/W1964969062","https://openalex.org/W1966902779","https://openalex.org/W1991629012","https://openalex.org/W1993007154","https://openalex.org/W2000576171","https://openalex.org/W2004114626","https://openalex.org/W2004333877","https://openalex.org/W2011984173","https://openalex.org/W2012982996","https://openalex.org/W2036652529","https://openalex.org/W2036836472","https://openalex.org/W2041087179","https://openalex.org/W2041093077","https://openalex.org/W2046412723","https://openalex.org/W2051707493","https://openalex.org/W2062972542","https://openalex.org/W2063589866","https://openalex.org/W2064262385","https://openalex.org/W2066152665","https://openalex.org/W2077758283","https://openalex.org/W2077973224","https://openalex.org/W2080552737","https://openalex.org/W2083829149","https://openalex.org/W2087612868","https://openalex.org/W2094642658","https://openalex.org/W2104022256","https://openalex.org/W2112938827","https://openalex.org/W2137587013","https://openalex.org/W2152852609","https://openalex.org/W2155430111","https://openalex.org/W2156078154","https://openalex.org/W2165552150","https://openalex.org/W2950603334"],"related_works":["https://openalex.org/W2071676860","https://openalex.org/W2063391978","https://openalex.org/W800251536","https://openalex.org/W2595508481","https://openalex.org/W4287877216","https://openalex.org/W2065301963","https://openalex.org/W240981405","https://openalex.org/W1995432846","https://openalex.org/W2025274054","https://openalex.org/W2896695310"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"bond":[2],"and":[3,73],"group":[4,27],"equivalent":[5],"scheme":[6],"that":[7],"allows":[8],"the":[9,31,38,59],"calculation":[10],"of":[11,13,15,28,41,47,69,71],"heats":[12,68],"formation":[14,42,48],"alkenes":[16],"from":[17],"ab":[18],"initio":[19],"6\u201031G*":[20],"energies":[21],"has":[22],"been":[23,50],"developed.":[24],"For":[25],"a":[26],"26":[29],"compounds,":[30],"root":[32],"mean":[33],"square":[34],"(rms)":[35],"error":[36],"for":[37,52,57],"calculated":[39],"heat":[40],"was":[43],"0.78":[44],"kcal/mol.":[45],"Heats":[46],"have":[49],"predicted":[51],"an":[53],"additional":[54],"nine":[55],"compounds":[56,75],"which":[58],"experimental":[60],"values":[61],"are":[62,76],"either":[63],"unknown":[64],"or":[65],"suspect.":[66],"The":[67],"hydrogenation":[70],"barrelene":[72],"related":[74],"discussed.":[77],"\u00a9":[78],"1994":[79],"by":[80],"John":[81],"Wiley":[82],"&amp;":[83],"Sons,":[84],"Inc.":[85]},"counts_by_year":[{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
