{"id":"https://openalex.org/W1985391830","doi":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","title":"Comparison of differentab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds","display_name":"Comparison of differentab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds","publication_year":1997,"publication_date":"1997-01-15","ids":{"openalex":"https://openalex.org/W1985391830","doi":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","mag":"1985391830"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","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/A5091605416","display_name":"Kenneth B. Wiberg","orcid":"https://orcid.org/0000-0001-8588-9854"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Kenneth B. Wiberg","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107","Department of Chemistry, Yale University, New Haven, Connecticut 06520\u20138107"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107","institution_ids":["https://openalex.org/I32971472"]},{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520\u20138107","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048619050","display_name":"Joseph W. Ochterski","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Joseph W. Ochterski","raw_affiliation_strings":["Lorentzian, Inc., 140 Washington Avenue, North Haven, Connecticut 06473"],"affiliations":[{"raw_affiliation_string":"Lorentzian, Inc., 140 Washington Avenue, North Haven, Connecticut 06473","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5091605416"],"corresponding_institution_ids":["https://openalex.org/I32971472"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.02094143,"has_fulltext":false,"cited_by_count":75,"citation_normalized_percentile":{"value":0.94936673,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"18","issue":"1","first_page":"108","last_page":"114"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9990000128746033,"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":0.9990000128746033,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9896000027656555,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12327","display_name":"Various Chemistry Research Topics","score":0.9896000027656555,"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/isodesmic-reaction","display_name":"Isodesmic reaction","score":0.9789113998413086},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7106557488441467},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.6672842502593994},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6028728485107422},{"id":"https://openalex.org/keywords/isomerization","display_name":"Isomerization","score":0.5959413647651672},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.544951319694519},{"id":"https://openalex.org/keywords/chatterjee","display_name":"Chatterjee","score":0.44775670766830444},{"id":"https://openalex.org/keywords/hydrogenolysis","display_name":"Hydrogenolysis","score":0.44273602962493896},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.43952345848083496},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.33791583776474},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.2178671658039093},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10191690921783447},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.09977173805236816},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.059838324785232544}],"concepts":[{"id":"https://openalex.org/C144557053","wikidata":"https://www.wikidata.org/wiki/Q498946","display_name":"Isodesmic reaction","level":3,"score":0.9789113998413086},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7106557488441467},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6672842502593994},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6028728485107422},{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.5959413647651672},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.544951319694519},{"id":"https://openalex.org/C2779379073","wikidata":"https://www.wikidata.org/wiki/Q5087932","display_name":"Chatterjee","level":3,"score":0.44775670766830444},{"id":"https://openalex.org/C181886296","wikidata":"https://www.wikidata.org/wiki/Q903188","display_name":"Hydrogenolysis","level":3,"score":0.44273602962493896},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.43952345848083496},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.33791583776474},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2178671658039093},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10191690921783447},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09977173805236816},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.059838324785232544},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C19235068","wikidata":"https://www.wikidata.org/wiki/Q9610","display_name":"Bengali","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-i","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","id":"https://metadata.un.org/sdg/7","score":0.6200000047683716}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1986086272","https://openalex.org/W1987877485","https://openalex.org/W1998725642","https://openalex.org/W2006367513","https://openalex.org/W2012982996","https://openalex.org/W2023271753","https://openalex.org/W2036324186","https://openalex.org/W2064262385","https://openalex.org/W2082904813","https://openalex.org/W2084558286","https://openalex.org/W2091240971","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2331892958","https://openalex.org/W2984501823"],"related_works":["https://openalex.org/W1999962292","https://openalex.org/W1971655659","https://openalex.org/W4244381153","https://openalex.org/W2006434374","https://openalex.org/W4246689657","https://openalex.org/W2052718638","https://openalex.org/W1496237580","https://openalex.org/W1973902342","https://openalex.org/W2745992736","https://openalex.org/W2075291834"],"abstract_inverted_index":{"Isodesmic":[0],"reactions":[1,29,99,116,118],"are":[2],"commonly":[3],"used":[4],"in":[5],"ab":[6],"initio":[7],"studies":[8],"to":[9],"partially":[10],"cancel":[11],"errors":[12,25],"associated":[13,26],"with":[14,27],"incomplete":[15,19],"basis":[16,36,54],"sets":[17],"and":[18,46,48,60,72,79,117,126],"correction":[20],"for":[21],"electron":[22],"correlation.":[23],"The":[24,94,124],"these":[28],"have":[30],"been":[31],"examined":[32],"using":[33,49],"the":[34,39,50,57,66,83,90,101,111,133],"6\u201331G*":[35],"set":[37,55],"at":[38,56,110],"theoretical":[40],"levels":[41,128],"HF,":[42,58],"MP2,":[43,59],"MP3,":[44],"MP4,":[45],"B3LYP,":[47],"6\u2013311":[51],"+":[52],"G*":[53],"B3LYP":[61],"levels.":[62,113],"As":[63],"a":[64],"comparison,":[65],"recently":[67],"developed":[68],"model":[69],"chemistries,":[70],"CBS-4":[71],"CBS-Q,":[73],"were":[74,108,122,131],"also":[75,121],"used.":[76],"With":[77],"hydrogenation":[78],"hydrogenolysis":[80],"reactions,":[81],"only":[82],"HF":[84,102],"level":[85],"gave":[86],"large":[87],"deviations":[88],"from":[89],"experimental":[91],"reaction":[92],"energies.":[93],"use":[95],"of":[96,119,129],"hydrogen":[97],"transfer":[98],"improved":[100],"calculated":[103],"energies,":[104],"but":[105],"mixed":[106],"results":[107],"obtained":[109],"correlated":[112],"Some":[114],"isomerization":[115],"carbocations":[120],"examined.":[123],"MP4/6\u201331G*":[125],"CBS-Q":[127],"theory":[130],"uniformly":[132],"more":[134],"satisfactory.":[135],"\u00a9":[136],"1997":[137],"by":[138],"John":[139],"Wiley":[140],"&":[141],"Sons,":[142],"Inc.":[143]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
