{"id":"https://openalex.org/W4393218913","doi":"https://doi.org/10.1021/acs.jcim.4c00250","title":"Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations","display_name":"Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations","publication_year":2024,"publication_date":"2024-03-27","ids":{"openalex":"https://openalex.org/W4393218913","doi":"https://doi.org/10.1021/acs.jcim.4c00250","pmid":"https://pubmed.ncbi.nlm.nih.gov/38536765"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00250","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00250","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5003939941","display_name":"Rodrigo A. Cormanich","orcid":"https://orcid.org/0000-0001-7659-1749"},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Rodrigo A. Cormanich","raw_affiliation_strings":["Instituto de Qu\u00edmica, Departamento de Qu\u00edmica Org\u00e2nica, Universidade Estadual de Campinas, PO Box 6154, Campinas 13083-970, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-7659-1749","affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica, Departamento de Qu\u00edmica Org\u00e2nica, Universidade Estadual de Campinas, PO Box 6154, Campinas 13083-970, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I181391015"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063020660","display_name":"Gabriel D. da Silva","orcid":null},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Gabriel D. da Silva","raw_affiliation_strings":["Instituto de Qu\u00edmica, Departamento de Qu\u00edmica Org\u00e2nica, Universidade Estadual de Campinas, PO Box 6154, Campinas 13083-970, S\u00e3o Paulo, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica, Departamento de Qu\u00edmica Org\u00e2nica, Universidade Estadual de Campinas, PO Box 6154, Campinas 13083-970, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I181391015"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5003939941"],"corresponding_institution_ids":["https://openalex.org/I181391015"],"apc_list":null,"apc_paid":null,"fwci":3.564,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.93210341,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"64","issue":"8","first_page":"3322","last_page":"3331"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9984999895095825,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9980000257492065,"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/benchmarking","display_name":"Benchmarking","score":0.9027156829833984},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7748976349830627},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.7717435359954834},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6791375279426575},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.6624547243118286},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.6093107461929321},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.505556583404541},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5030815005302429},{"id":"https://openalex.org/keywords/automation","display_name":"Automation","score":0.48440080881118774},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4184274673461914},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3683943748474121},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.33055856823921204},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.28798583149909973},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.24438360333442688},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2220202386379242},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.179611474275589},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13421377539634705},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.09236708283424377},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.0910891592502594},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08869284391403198},{"id":"https://openalex.org/keywords/mechanical-engineering","display_name":"Mechanical engineering","score":0.059582650661468506}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.9027156829833984},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7748976349830627},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7717435359954834},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6791375279426575},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.6624547243118286},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.6093107461929321},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.505556583404541},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5030815005302429},{"id":"https://openalex.org/C115901376","wikidata":"https://www.wikidata.org/wiki/Q184199","display_name":"Automation","level":2,"score":0.48440080881118774},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4184274673461914},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3683943748474121},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33055856823921204},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28798583149909973},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24438360333442688},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2220202386379242},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.179611474275589},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13421377539634705},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.09236708283424377},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0910891592502594},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08869284391403198},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.059582650661468506},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00250","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00250","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38536765","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38536765","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.699999988079071}],"awards":[{"id":"https://openalex.org/G2155939987","display_name":null,"funder_award_id":"306912/2023-6","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G2937437094","display_name":null,"funder_award_id":"3472/23","funder_id":"https://openalex.org/F4320335141","funder_display_name":"Fundo de Apoio ao Ensino, \u00e0 Pesquisa e Extens\u00e3o, Universidade Estadual de Campinas"},{"id":"https://openalex.org/G48183744","display_name":null,"funder_award_id":"2018/03910-1","funder_id":"https://openalex.org/F4320336556","funder_display_name":"Centros de Pesquisa, Inova\u00e7\u00e3o e Difus\u00e3o, Funda\u00e7\u00e3o Amaz\u00f4nia Paraense de Amparo \u00e0 Pesquisa"},{"id":"https://openalex.org/G6300125122","display_name":null,"funder_award_id":"2020/13525-8","funder_id":"https://openalex.org/F4320336556","funder_display_name":"Centros de Pesquisa, Inova\u00e7\u00e3o e Difus\u00e3o, Funda\u00e7\u00e3o Amaz\u00f4nia Paraense de Amparo \u00e0 Pesquisa"}],"funders":[{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320335141","display_name":"Fundo de Apoio ao Ensino, \u00e0 Pesquisa e Extens\u00e3o, Universidade Estadual de Campinas","ror":"https://ror.org/04wffgt70"},{"id":"https://openalex.org/F4320336556","display_name":"Centros de Pesquisa, Inova\u00e7\u00e3o e Difus\u00e3o, Funda\u00e7\u00e3o Amaz\u00f4nia Paraense de Amparo \u00e0 Pesquisa","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1614843501","https://openalex.org/W1975755749","https://openalex.org/W1980740007","https://openalex.org/W1980933422","https://openalex.org/W1992173555","https://openalex.org/W1993302086","https://openalex.org/W2005648327","https://openalex.org/W2006802837","https://openalex.org/W2007016642","https://openalex.org/W2018674598","https://openalex.org/W2024734227","https://openalex.org/W2030976617","https://openalex.org/W2058214407","https://openalex.org/W2067718414","https://openalex.org/W2079497007","https://openalex.org/W2109931506","https://openalex.org/W2230728100","https://openalex.org/W2233212601","https://openalex.org/W2328281178","https://openalex.org/W2413333076","https://openalex.org/W2609161612","https://openalex.org/W2639728117","https://openalex.org/W2767566827","https://openalex.org/W2889126882","https://openalex.org/W2911354688","https://openalex.org/W2911997094","https://openalex.org/W2932297636","https://openalex.org/W2952529642","https://openalex.org/W3006234984","https://openalex.org/W3040650539","https://openalex.org/W3048565185","https://openalex.org/W3112780182","https://openalex.org/W3135618834","https://openalex.org/W3146454937","https://openalex.org/W4211134558","https://openalex.org/W4226016500"],"related_works":["https://openalex.org/W4238897586","https://openalex.org/W435179959","https://openalex.org/W2619091065","https://openalex.org/W2059640416","https://openalex.org/W1490753184","https://openalex.org/W2284465472","https://openalex.org/W2291782699","https://openalex.org/W1993948687","https://openalex.org/W2000169967","https://openalex.org/W2112883198"],"abstract_inverted_index":{"This":[0],"work":[1],"reports":[2],"on":[3],"new":[4],"software":[5,16,41],"for":[6,12,131],"automatic":[7],"conformer":[8],"energy":[9],"benchmarking":[10,73],"calculations":[11,28,35,82],"flexible":[13],"molecules.":[14],"The":[15,40,75],"workflow":[17,76],"consists":[18],"of":[19,103,135,144],"four":[20],"parts:":[21],"conformational":[22,80],"search,":[23],"preoptimization,":[24],"optimization,":[25],"and":[26,33,47,83,93,114,120],"frequency":[27],"at":[29,141],"a":[30,97],"higher":[31],"level":[32],"last":[34],"using":[36],"several":[37],"theoretical":[38,58],"levels.":[39],"was":[42],"written":[43],"to":[44,49,89,125,128,151],"be":[45,50,69,129],"user-friendly":[46],"versatile":[48],"used":[51],"by":[52],"nonexperts":[53],"in":[54,61,71,123],"computational":[55],"chemistry.":[56],"Any":[57],"levels":[59],"available":[60],"either":[62],"Gaussian":[63],"16":[64],"or":[65],"ORCA":[66],"5":[67],"may":[68,148],"applied":[70,130],"the":[72,90,101,104,106,110,115,126,132,142,145,155],"study.":[74],"will":[77,108],"automatically":[78],"run":[79],"search":[81],"deal":[84],"with":[85],"conformers":[86],"that":[87,95,147],"converge":[88],"same":[91],"minimum":[92],"those":[94],"show":[96],"negative":[98],"frequency.":[99],"At":[100],"end":[102,143],"workflow,":[105],"user":[107],"have":[109],"mean":[111],"absolute":[112],"deviations":[113],"most":[116],"accurate":[117],"method/DFT":[118],"functional":[119],"basis":[121],"set":[122],"comparison":[124],"benchmark":[127],"molecular":[133],"system":[134],"interest.":[136],"Case":[137],"examples":[138],"are":[139],"given":[140],"paper":[146],"help":[149],"users":[150],"get":[152],"insight":[153],"into":[154],"software's":[156],"main":[157],"features.":[158]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
