{"id":"https://openalex.org/W2082677083","doi":"https://doi.org/10.1002/jcc.21745","title":"Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions","display_name":"Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions","publication_year":2011,"publication_date":"2011-02-15","ids":{"openalex":"https://openalex.org/W2082677083","doi":"https://doi.org/10.1002/jcc.21745","mag":"2082677083","pmid":"https://pubmed.ncbi.nlm.nih.gov/21328407"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.21745","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21745","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","pubmed"],"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/A5037183612","display_name":"Yao\u2010Yuan Chuang","orcid":"https://orcid.org/0000-0001-5372-5847"},"institutions":[{"id":"https://openalex.org/I192168892","display_name":"National University of Kaohsiung","ror":"https://ror.org/013zjb662","country_code":"TW","type":"education","lineage":["https://openalex.org/I192168892"]},{"id":"https://openalex.org/I89178830","display_name":"National Kaohsiung University of Applied Sciences","ror":"https://ror.org/04wydzr61","country_code":"TW","type":"education","lineage":["https://openalex.org/I89178830"]}],"countries":["TW"],"is_corresponding":true,"raw_author_name":"Yao\u2010Yuan Chuang","raw_affiliation_strings":["Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan. ychuang@nuk.edu.tw","Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan. ychuang@nuk.edu.tw","institution_ids":["https://openalex.org/I192168892","https://openalex.org/I89178830"]},{"raw_affiliation_string":"Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan","institution_ids":["https://openalex.org/I192168892"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061422676","display_name":"Shengmin Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I192168892","display_name":"National University of Kaohsiung","ror":"https://ror.org/013zjb662","country_code":"TW","type":"education","lineage":["https://openalex.org/I192168892"]}],"countries":["TW"],"is_corresponding":false,"raw_author_name":"Sheng\u2010Min Chen","raw_affiliation_strings":["Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Applied Chemistry, National University of Kaohsiung, 700 Kaohsiung University Rd., Kaohsiung 811, Taiwan","institution_ids":["https://openalex.org/I192168892"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5037183612"],"corresponding_institution_ids":["https://openalex.org/I192168892","https://openalex.org/I89178830"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.8623,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.74511932,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"32","issue":"8","first_page":"1671","last_page":"1679"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9947999715805054,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9947999715805054,"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/extrapolation","display_name":"Extrapolation","score":0.9765926599502563},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.6458513736724854},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5675258636474609},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.5655621290206909},{"id":"https://openalex.org/keywords/limit","display_name":"Limit (mathematics)","score":0.5292111039161682},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.528030514717102},{"id":"https://openalex.org/keywords/exponential-function","display_name":"Exponential function","score":0.5016613006591797},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.4336813986301422},{"id":"https://openalex.org/keywords/bond-dissociation-energy","display_name":"Bond-dissociation energy","score":0.4293840527534485},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.427068829536438},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.3815212845802307},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3455168604850769},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3272734582424164},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21959710121154785},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.20102503895759583},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.17135104537010193},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.07233065366744995}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.9765926599502563},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6458513736724854},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5675258636474609},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5655621290206909},{"id":"https://openalex.org/C151201525","wikidata":"https://www.wikidata.org/wiki/Q177239","display_name":"Limit (mathematics)","level":2,"score":0.5292111039161682},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.528030514717102},{"id":"https://openalex.org/C151376022","wikidata":"https://www.wikidata.org/wiki/Q168698","display_name":"Exponential function","level":2,"score":0.5016613006591797},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.4336813986301422},{"id":"https://openalex.org/C62396407","wikidata":"https://www.wikidata.org/wiki/Q863696","display_name":"Bond-dissociation energy","level":3,"score":0.4293840527534485},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.427068829536438},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.3815212845802307},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3455168604850769},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3272734582424164},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21959710121154785},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.20102503895759583},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.17135104537010193},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.07233065366744995}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.21745","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21745","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"},{"id":"pmid:21328407","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21328407","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.6200000047683716}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W52486769","https://openalex.org/W1501145371","https://openalex.org/W1572505298","https://openalex.org/W1964707509","https://openalex.org/W1971063822","https://openalex.org/W1973934867","https://openalex.org/W1973953671","https://openalex.org/W1974126996","https://openalex.org/W1975002236","https://openalex.org/W1975515814","https://openalex.org/W1975523411","https://openalex.org/W1983656816","https://openalex.org/W1993077801","https://openalex.org/W1993436846","https://openalex.org/W1994240164","https://openalex.org/W1994513470","https://openalex.org/W1996943850","https://openalex.org/W1999589640","https://openalex.org/W2000798385","https://openalex.org/W2001823353","https://openalex.org/W2002782616","https://openalex.org/W2003286577","https://openalex.org/W2008489596","https://openalex.org/W2012460834","https://openalex.org/W2015443127","https://openalex.org/W2017509252","https://openalex.org/W2017956449","https://openalex.org/W2021769180","https://openalex.org/W2021783113","https://openalex.org/W2025396755","https://openalex.org/W2026076262","https://openalex.org/W2027568006","https://openalex.org/W2028431293","https://openalex.org/W2034690089","https://openalex.org/W2034815131","https://openalex.org/W2035653369","https://openalex.org/W2035951662","https://openalex.org/W2039305094","https://openalex.org/W2042441465","https://openalex.org/W2044507210","https://openalex.org/W2047899451","https://openalex.org/W2050952634","https://openalex.org/W2054061019","https://openalex.org/W2056526883","https://openalex.org/W2060079271","https://openalex.org/W2060913460","https://openalex.org/W2062606596","https://openalex.org/W2064117540","https://openalex.org/W2065760468","https://openalex.org/W2066101367","https://openalex.org/W2067600085","https://openalex.org/W2068947977","https://openalex.org/W2069006374","https://openalex.org/W2071085919","https://openalex.org/W2083131292","https://openalex.org/W2087162436","https://openalex.org/W2095100262","https://openalex.org/W2105859250","https://openalex.org/W2112054650","https://openalex.org/W2112850441","https://openalex.org/W2113160030","https://openalex.org/W2116373868","https://openalex.org/W2116502442","https://openalex.org/W2119079616","https://openalex.org/W2134389839","https://openalex.org/W2137776232","https://openalex.org/W2150697053","https://openalex.org/W2169892960","https://openalex.org/W2171445884","https://openalex.org/W2485782400","https://openalex.org/W2617124432","https://openalex.org/W3023951891","https://openalex.org/W3098057554","https://openalex.org/W3205039858","https://openalex.org/W4240035468","https://openalex.org/W4249841422","https://openalex.org/W4300816443"],"related_works":["https://openalex.org/W2054942732","https://openalex.org/W2095354455","https://openalex.org/W2061944398","https://openalex.org/W2019642154","https://openalex.org/W2093852739","https://openalex.org/W1493213491","https://openalex.org/W4281959746","https://openalex.org/W2040396888","https://openalex.org/W2806528080","https://openalex.org/W147541790"],"abstract_inverted_index":{"We":[0,72,137,188],"applied":[1],"the":[2,17,48,66,69,75,81,85,103,109,121,128,134,139,170,173,177,181,185,192,196,207],"Infinite":[3],"Basis":[4,40],"(IB)":[5],"set":[6,141],"extrapolation":[7,57,82,117,142,154],"and":[8,35,53,65,90,176,184],"Double":[9],"Hybrid":[10],"Density":[11],"Functional":[12],"Theory":[13],"(DHDF)":[14],"to":[15,101,143,161],"calculate":[16],"databases":[18,171],"of":[19,68,77,133,172],"atomization":[20],"energies,":[21,23,34],"ionization":[22],"electron":[24,174],"affinities,":[25,30],"reaction":[26],"barrier":[27],"heights,":[28],"proton":[29],"alkyl":[31],"bond":[32],"dissociation":[33],"noncovalent":[36],"interactions.":[37],"The":[38,165],"Complete":[39],"Set":[41],"(CBS)":[42],"limit":[43],"is":[44,80,111,159],"estimated":[45],"by":[46,126,200],"extrapolating":[47],"hybrid":[49],"density":[50],"functional":[51],"theory":[52],"PT2":[54],"energies":[55,86],"using":[56],"functions":[58,118,203],"including":[59],"exponential,":[60,64],"inverse":[61],"power,":[62],"modified":[63],"combination":[67,76],"these":[70],"functions.":[71],"found":[73,152],"that":[74,153,190],"B2KPLYP/cc-pV[D|T]Z":[78],"(which":[79],"based":[83],"on":[84],"calculated":[87,135],"in":[88,94,169],"cc-pVDZ":[89],"cc-pVTZ)":[91],"gives":[92],"results":[93,114],"quadruple-\u03b6":[95],"quality.":[96],"However,":[97],"if":[98],"we":[99,151],"want":[100],"reach":[102],"\u223c2":[104],"kcal/mol":[105],"chemical":[106],"accuracy":[107],"limit,":[108],"cc-pV[T|Q]Z":[110],"required.":[112],"Similar":[113],"with":[115,155,195],"various":[116],"obtained,":[119],"because":[120],"IB":[122,140],"parameters":[123],"were":[124],"determined":[125],"minimizing":[127],"averaged":[129],"mean":[130],"unsigned":[131],"error":[132,167],"databases.":[136],"generalized":[138],"include":[144],"more":[145],"than":[146],"two":[147,156],"basis":[148,157,197,202],"sets,":[149],"but":[150],"sets":[158,198],"satisfactory":[160],"give":[162],"reasonable":[163],"results.":[164,208],"largest":[166],"occurred":[168],"affinities":[175],"weak":[178],"interactions":[179],"between":[180],"noble":[182],"gas":[183],"nonpolar":[186],"molecules.":[187],"expect":[189],"performing":[191],"DHDF-IB":[193],"scheme":[194],"augmented":[199],"diffuse":[201],"will":[204],"further":[205],"improve":[206]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
