{"id":"https://openalex.org/W2048382000","doi":"https://doi.org/10.1002/qua.24605","title":"Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables","display_name":"Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables","publication_year":2014,"publication_date":"2014-01-11","ids":{"openalex":"https://openalex.org/W2048382000","doi":"https://doi.org/10.1002/qua.24605","mag":"2048382000"},"language":"en","primary_location":{"id":"doi:10.1002/qua.24605","doi":"https://doi.org/10.1002/qua.24605","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.24605","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.24605","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2048382000"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.24605","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030482320","display_name":"Branko Ru\u0161\u010di\u0107","orcid":"https://orcid.org/0000-0002-4372-6990","observed_orcids":["https://orcid.org/0000-0002-4372-6990"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Branko Ruscic","raw_affiliation_strings":["Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois, 60439","Computation Institute, University of Chicago, Chicago, Illinois, 60637"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois, 60439","institution_ids":["https://openalex.org/I1282105669"]},{"raw_affiliation_string":"Computation Institute, University of Chicago, Chicago, Illinois, 60637","institution_ids":["https://openalex.org/I40347166"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5030482320"],"corresponding_institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I40347166"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":{"value":3720,"currency":"USD","value_usd":3720},"fwci":7.0723,"has_fulltext":true,"cited_by_count":243,"citation_normalized_percentile":{"value":0.98024517,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":100},"biblio":{"volume":"114","issue":"17","first_page":"1097","last_page":"1101"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9204000234603882,"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":0.9204000234603882,"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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.05820000171661377,"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/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.002199999988079071,"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/uncertainty-quantification","display_name":"uncertainty quantification","score":0.8949999809265137},{"id":"https://openalex.org/keywords/95-confidence-interval","display_name":"95% confidence interval","score":0.8769999742507935},{"id":"https://openalex.org/keywords/mean-absolute-deviation","display_name":"mean absolute deviation","score":0.8199999928474426},{"id":"https://openalex.org/keywords/chemical-accuracy","display_name":"chemical accuracy","score":0.9010000228881836}],"concepts":[{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.9060590863227844},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.8590735197067261},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.48600491881370544},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4848693311214447},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4371562898159027},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.35216522216796875},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34672534465789795},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.17320296168327332},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.15442219376564026},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14220711588859558},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.09418761730194092},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/qua.24605","doi":"https://doi.org/10.1002/qua.24605","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.24605","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.24605","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1002/qua.24605","doi":"https://doi.org/10.1002/qua.24605","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.24605","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.24605","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2048382000.pdf","grobid_xml":"https://content.openalex.org/works/W2048382000.grobid-xml"},"referenced_works_count":28,"referenced_works":["https://openalex.org/W4861424","https://openalex.org/W126191579","https://openalex.org/W149807329","https://openalex.org/W645729583","https://openalex.org/W1486929367","https://openalex.org/W1615852236","https://openalex.org/W1974121142","https://openalex.org/W1975702269","https://openalex.org/W1991647825","https://openalex.org/W1994917514","https://openalex.org/W1998725642","https://openalex.org/W2001199058","https://openalex.org/W2001781331","https://openalex.org/W2002077442","https://openalex.org/W2010792774","https://openalex.org/W2013113691","https://openalex.org/W2028388745","https://openalex.org/W2034913191","https://openalex.org/W2040195084","https://openalex.org/W2075711588","https://openalex.org/W2093706740","https://openalex.org/W2101698639","https://openalex.org/W2104631894","https://openalex.org/W2106724270","https://openalex.org/W2119193951","https://openalex.org/W2133522908","https://openalex.org/W2313750429","https://openalex.org/W4300497458"],"related_works":["https://openalex.org/W4246457822","https://openalex.org/W7202369290","https://openalex.org/W2739500657","https://openalex.org/W2967112202","https://openalex.org/W3108050414","https://openalex.org/W2606915045","https://openalex.org/W1975702269","https://openalex.org/W2101698639","https://openalex.org/W4408493239","https://openalex.org/W7098840031"],"abstract_inverted_index":{"The":[0,132],"accepted":[1],"convention":[2],"for":[3,74,86,93],"expressing":[4],"uncertainties":[5,73,78,85],"of":[6,20,46,91,97,121,134,166],"thermochemical":[7,13,41,62,81,99,122],"quantities,":[8],"followed":[9],"by":[10,43,170],"virtually":[11],"all":[12],"tabulations,":[14],"is":[15,125,144,150,156],"to":[16,60],"provide":[17,32],"earnest":[18],"estimates":[19,106],"95%":[21],"confidence":[22],"intervals.":[23],"Theoretical":[24],"studies":[25],"frequently":[26],"ignore":[27],"this":[28],"convention,":[29],"and,":[30],"instead,":[31],"the":[33,39,95,112,158,162],"mean":[34],"absolute":[35],"deviation,":[36],"which":[37],"underestimates":[38],"recommended":[40],"uncertainty":[42],"a":[44,119,151],"factor":[45],"2.5\u20133.5":[47],"or":[48],"even":[49],"more,":[50],"and":[51,128,155],"thus":[52],"may":[53],"vitiate":[54],"claims":[55],"that":[56,107,124],"\u201cchemical":[57],"accuracy\u201d":[58],"(ability":[59],"predict":[61],"quantities":[63,100],"within":[64],"\u00b11":[65],"kcal/mol)":[66],"has":[67],"been":[68],"achieved.":[69],"Furthermore,":[70],"copropagating":[71],"underestimated":[72],"theoretical":[75],"values":[76],"with":[77],"found":[79],"in":[80,138,157,161],"compilations":[82],"produces":[83],"invalid":[84],"reaction":[87],"enthalpies.":[88],"Two":[89],"groups":[90],"procedures":[92,117],"determining":[94],"accuracy":[96],"computed":[98],"are":[101,108],"outlined:":[102],"one":[103],"relying":[104],"on":[105,110,114],"based":[109],"experience,":[111],"other":[113],"benchmarking.":[115],"Benchmarking":[116],"require":[118],"source":[120],"data":[123],"as":[126,130],"accurate":[127],"reliable":[129],"possible.":[131],"role":[133],"Active":[135],"Thermochemical":[136],"Tables":[137],"benchmarking":[139],"state\u2010of\u2010the\u2010art":[140],"electronic":[141],"structure":[142],"methods":[143],"discussed.":[145],"Published":[146],"2014.":[147],"This":[148],"article":[149],"U.S.":[152],"Government":[153],"work":[154],"public":[159],"domain":[160],"USA.":[163],"International":[164],"Journal":[165],"Quantum":[167],"Chemistry":[168],"published":[169],"Wiley":[171],"Periodicals,":[172],"Inc.":[173]},"counts_by_year":[{"year":2026,"cited_by_count":21},{"year":2025,"cited_by_count":15},{"year":2024,"cited_by_count":23},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":26},{"year":2021,"cited_by_count":22},{"year":2020,"cited_by_count":24},{"year":2019,"cited_by_count":21},{"year":2018,"cited_by_count":28},{"year":2017,"cited_by_count":20},{"year":2016,"cited_by_count":11},{"year":2015,"cited_by_count":15},{"year":2014,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}