{"id":"https://openalex.org/W2111636521","doi":"https://doi.org/10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","title":"Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces","display_name":"Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces","publication_year":2000,"publication_date":"2000-01-01","ids":{"openalex":"https://openalex.org/W2111636521","doi":"https://doi.org/10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","mag":"2111636521"},"language":"en","primary_location":{"id":"doi:10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","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/A5111963088","display_name":"B\ufffdla Paizs","orcid":null},"institutions":[{"id":"https://openalex.org/I223822909","display_name":"Heidelberg University","ror":"https://ror.org/038t36y30","country_code":"DE","type":"education","lineage":["https://openalex.org/I223822909"]},{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"B\ufffdla Paizs","raw_affiliation_strings":["Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]},{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037755542","display_name":"Pedro Salvador","orcid":"https://orcid.org/0000-0003-1823-7295"},"institutions":[{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]},{"id":"https://openalex.org/I223822909","display_name":"Heidelberg University","ror":"https://ror.org/038t36y30","country_code":"DE","type":"education","lineage":["https://openalex.org/I223822909"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Pedro Salvador","raw_affiliation_strings":["Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]},{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5096840436","display_name":"Attila G. Cs\ufffdsz\ufffdr","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Attila G. Cs\ufffdsz\ufffdr","raw_affiliation_strings":["Department of Theoretical Chemistry, E\u00f6tv\u00f6s University, H-1518 Budapest 112, P. O. Box 32, Hungary"],"affiliations":[{"raw_affiliation_string":"Department of Theoretical Chemistry, E\u00f6tv\u00f6s University, H-1518 Budapest 112, P. O. Box 32, Hungary","institution_ids":["https://openalex.org/I106118109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067238518","display_name":"Miquel Duran","orcid":"https://orcid.org/0000-0002-9099-3012"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Miquel Duran","raw_affiliation_strings":["Institut de Qui\u0301mica Computacional i Departament de Qui\u0301mica, Universitat de Girona, 17071 Girona (Catalonia), Spain","Institut de Qu\u00edmica Computacional i Departament de Qu\u00edmica, Universitat de Girona, 17071 Girona (Catalonia), Spain"],"affiliations":[{"raw_affiliation_string":"Institut de Qui\u0301mica Computacional i Departament de Qui\u0301mica, Universitat de Girona, 17071 Girona (Catalonia), Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Institut de Qu\u00edmica Computacional i Departament de Qu\u00edmica, Universitat de Girona, 17071 Girona (Catalonia), Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110598373","display_name":"S\ufffdndor Suhai","orcid":null},"institutions":[{"id":"https://openalex.org/I17937529","display_name":"German Cancer Research Center","ror":"https://ror.org/04cdgtt98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529"]},{"id":"https://openalex.org/I223822909","display_name":"Heidelberg University","ror":"https://ror.org/038t36y30","country_code":"DE","type":"education","lineage":["https://openalex.org/I223822909"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"S\ufffdndor Suhai","raw_affiliation_strings":["Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D-69120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]},{"raw_affiliation_string":"Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D\u201069120 Heidelberg, Germany","institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5111963088"],"corresponding_institution_ids":["https://openalex.org/I17937529","https://openalex.org/I223822909"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.0181,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.86298059,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"22","issue":"2","first_page":"196","last_page":"207"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9998000264167786,"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"}},{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9952999949455261,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.9437741041183472},{"id":"https://openalex.org/keywords/counterpoise","display_name":"Counterpoise","score":0.9271824359893799},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.7674767971038818},{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.7179766893386841},{"id":"https://openalex.org/keywords/limit","display_name":"Limit (mathematics)","score":0.6619362831115723},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5600425601005554},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.47137343883514404},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4265991747379303},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37975233793258667},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.37795156240463257},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3736153244972229},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.25151950120925903},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.23311305046081543},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.21879243850708008},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.13507896661758423},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.13020727038383484}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.9437741041183472},{"id":"https://openalex.org/C92664086","wikidata":"https://www.wikidata.org/wiki/Q4381739","display_name":"Counterpoise","level":4,"score":0.9271824359893799},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.7674767971038818},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.7179766893386841},{"id":"https://openalex.org/C151201525","wikidata":"https://www.wikidata.org/wiki/Q177239","display_name":"Limit (mathematics)","level":2,"score":0.6619362831115723},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5600425601005554},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.47137343883514404},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4265991747379303},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37975233793258667},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.37795156240463257},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3736153244972229},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.25151950120925903},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.23311305046081543},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.21879243850708008},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.13507896661758423},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.13020727038383484}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.0.co;2-y","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":"pmh:oai:CiteSeerX.psu:10.1.1.602.1280","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.602.1280","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://theop11.chem.elte.hu/main_index_files/2001_paizs_jcc_bsse.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.9100000262260437}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1530615770","https://openalex.org/W1966235871","https://openalex.org/W1970389871","https://openalex.org/W1971419493","https://openalex.org/W1977009069","https://openalex.org/W1978753782","https://openalex.org/W1983160087","https://openalex.org/W1990958365","https://openalex.org/W1992313158","https://openalex.org/W1992748746","https://openalex.org/W1993077801","https://openalex.org/W1994513470","https://openalex.org/W1994917514","https://openalex.org/W2000369063","https://openalex.org/W2000582470","https://openalex.org/W2002782616","https://openalex.org/W2003766833","https://openalex.org/W2010050820","https://openalex.org/W2020894909","https://openalex.org/W2023121071","https://openalex.org/W2028496578","https://openalex.org/W2028993370","https://openalex.org/W2033614107","https://openalex.org/W2040938710","https://openalex.org/W2044507210","https://openalex.org/W2064484346","https://openalex.org/W2067499952","https://openalex.org/W2069006374","https://openalex.org/W2071049769","https://openalex.org/W2077263110","https://openalex.org/W2078850127","https://openalex.org/W2088751725","https://openalex.org/W2090360531","https://openalex.org/W2103265501","https://openalex.org/W2108463221","https://openalex.org/W2142142624","https://openalex.org/W2148941593","https://openalex.org/W2149425907","https://openalex.org/W2165987614","https://openalex.org/W4237094368","https://openalex.org/W4240035468","https://openalex.org/W4388166533"],"related_works":["https://openalex.org/W2562111502","https://openalex.org/W2155061479","https://openalex.org/W2061869042","https://openalex.org/W2098292425","https://openalex.org/W2086017999","https://openalex.org/W2054942732","https://openalex.org/W2038336796","https://openalex.org/W2061944398","https://openalex.org/W2130451428","https://openalex.org/W2095354455"],"abstract_inverted_index":{"Geometry":[0],"optimizations":[1],"were":[2],"carried":[3],"out":[4],"for":[5,61,121],"the":[6,14,25,38,50,64,90,93,102,114,122],"(HF)2,":[7],"(H2O)2,":[8],"and":[9,19,27,37,97],"HF\u2013H2O":[10],"intermolecular":[11,47,110],"complexes":[12],"using":[13,72],"MP2/aug-cc-pVXZ":[15,103],"{X=2,":[16,104],"3,":[17,105],"4,":[18],"5}":[20],"theoretical":[21],"models":[22],"on":[23,58],"both":[24],"uncorrected":[26,76],"counterpoise":[28],"(CP)":[29],"corrected":[30,60],"potential":[31],"energy":[32],"hypersurfaces":[33],"(PES).":[34],"Our":[35],"results":[36,99],"available":[39,94],"literature":[40,95],"data":[41,73,96,107],"clearly":[42,100],"show":[43],"that":[44],"extrapolation":[45],"of":[46,109,124],"distances":[48,111],"to":[49],"complete":[51],"basis":[52],"set":[53],"(CBS)":[54],"limit":[55],"is":[56],"satisfactory":[57],"PESs":[59],"BSSE.":[62],"On":[63],"other":[65],"hand,":[66],"one":[67],"should":[68],"avoid":[69],"such":[70],"extrapolations":[71],"obtained":[74,112],"from":[75,113],"PESs.":[77],"Also,":[78],"fixing":[79],"intramolecular":[80],"parameters":[81],"at":[82],"their":[83],"experimental":[84],"values":[85],"could":[86],"cause":[87],"difficulties":[88],"during":[89],"extrapolation.":[91],"As":[92],"our":[98],"show,":[101],"4}":[106],"series":[108],"CP-corrected":[115],"surfaces":[116],"can":[117],"be":[118],"safely":[119],"used":[120],"purpose":[123],"CBS":[125],"extrapolations.":[126],"\u00a9":[127],"2000":[128],"John":[129],"Wiley":[130],"&":[131],"Sons,":[132],"Inc.":[133],"J":[134],"Comput":[135],"Chem":[136],"22:":[137],"196\u2013207,":[138],"2001":[139]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}