{"id":"https://openalex.org/W2157297264","doi":"https://doi.org/10.1002/jcc.23539","title":"New accurate benchmark energies for large water clusters: DFT is better than expected","display_name":"New accurate benchmark energies for large water clusters: DFT is better than expected","publication_year":2014,"publication_date":"2014-01-30","ids":{"openalex":"https://openalex.org/W2157297264","doi":"https://doi.org/10.1002/jcc.23539","mag":"2157297264","pmid":"https://pubmed.ncbi.nlm.nih.gov/24482156"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.23539","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23539","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/A5064406009","display_name":"Tony Anacker","orcid":null},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Tony Anacker","raw_affiliation_strings":["Department of Theoretical Chemistry Chemnitz University of Technology Stra\u00dfe der Nationen 62, Chemnitz D\u201009111 Saxony Germany"],"affiliations":[{"raw_affiliation_string":"Department of Theoretical Chemistry Chemnitz University of Technology Stra\u00dfe der Nationen 62, Chemnitz D\u201009111 Saxony Germany","institution_ids":["https://openalex.org/I2610724"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081788489","display_name":"Joachim Friedrich","orcid":null},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Joachim Friedrich","raw_affiliation_strings":["Department of Theoretical Chemistry Chemnitz University of Technology Stra\u00dfe der Nationen 62, Chemnitz D\u201009111 Saxony Germany"],"affiliations":[{"raw_affiliation_string":"Department of Theoretical Chemistry Chemnitz University of Technology Stra\u00dfe der Nationen 62, Chemnitz D\u201009111 Saxony Germany","institution_ids":["https://openalex.org/I2610724"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5064406009"],"corresponding_institution_ids":["https://openalex.org/I2610724"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.955,"has_fulltext":false,"cited_by_count":62,"citation_normalized_percentile":{"value":0.9755114,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"35","issue":"8","first_page":"634","last_page":"643"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9979000091552734,"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/T11320","display_name":"Atmospheric Ozone and Climate","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dodecahedron","display_name":"Dodecahedron","score":0.6219964027404785},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5859889388084412},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.49357497692108154},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.469809353351593},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4673267900943756},{"id":"https://openalex.org/keywords/valence","display_name":"Valence (chemistry)","score":0.46341270208358765},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.42434072494506836},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.39487436413764954},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.36845165491104126},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.31383341550827026},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2987135052680969},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.24760565161705017},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.12978392839431763}],"concepts":[{"id":"https://openalex.org/C94239619","wikidata":"https://www.wikidata.org/wiki/Q178296","display_name":"Dodecahedron","level":2,"score":0.6219964027404785},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5859889388084412},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.49357497692108154},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.469809353351593},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4673267900943756},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.46341270208358765},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.42434072494506836},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.39487436413764954},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.36845165491104126},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.31383341550827026},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2987135052680969},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24760565161705017},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.12978392839431763},{"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/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.23539","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.23539","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:24482156","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24482156","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":[{"display_name":"Clean water and sanitation","score":0.7099999785423279,"id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":105,"referenced_works":["https://openalex.org/W1963899810","https://openalex.org/W1964357583","https://openalex.org/W1964929368","https://openalex.org/W1967488178","https://openalex.org/W1969625288","https://openalex.org/W1970687845","https://openalex.org/W1973333112","https://openalex.org/W1976130849","https://openalex.org/W1978663449","https://openalex.org/W1979886800","https://openalex.org/W1981313871","https://openalex.org/W1984964490","https://openalex.org/W1997195376","https://openalex.org/W1998970054","https://openalex.org/W2000721193","https://openalex.org/W2002770933","https://openalex.org/W2003286577","https://openalex.org/W2003635923","https://openalex.org/W2007336434","https://openalex.org/W2008423326","https://openalex.org/W2008618431","https://openalex.org/W2012510717","https://openalex.org/W2012974188","https://openalex.org/W2014015984","https://openalex.org/W2015926027","https://openalex.org/W2016219317","https://openalex.org/W2018674598","https://openalex.org/W2018924126","https://openalex.org/W2019313461","https://openalex.org/W2023271753","https://openalex.org/W2025301220","https://openalex.org/W2025874194","https://openalex.org/W2026090322","https://openalex.org/W2032719166","https://openalex.org/W2033777798","https://openalex.org/W2034815131","https://openalex.org/W2037696095","https://openalex.org/W2038533471","https://openalex.org/W2040047568","https://openalex.org/W2040385322","https://openalex.org/W2040685854","https://openalex.org/W2044275701","https://openalex.org/W2046679184","https://openalex.org/W2047107209","https://openalex.org/W2047748672","https://openalex.org/W2049079467","https://openalex.org/W2049148324","https://openalex.org/W2051891162","https://openalex.org/W2052842895","https://openalex.org/W2054906373","https://openalex.org/W2057673394","https://openalex.org/W2058467910","https://openalex.org/W2062606596","https://openalex.org/W2064798852","https://openalex.org/W2067499952","https://openalex.org/W2067642359","https://openalex.org/W2067744040","https://openalex.org/W2068320807","https://openalex.org/W2069006374","https://openalex.org/W2069242213","https://openalex.org/W2072100637","https://openalex.org/W2073092952","https://openalex.org/W2073593610","https://openalex.org/W2078511427","https://openalex.org/W2079497986","https://openalex.org/W2079910302","https://openalex.org/W2080864929","https://openalex.org/W2080942482","https://openalex.org/W2081028417","https://openalex.org/W2083614708","https://openalex.org/W2083706958","https://openalex.org/W2086521730","https://openalex.org/W2086761620","https://openalex.org/W2086957099","https://openalex.org/W2087141492","https://openalex.org/W2087864238","https://openalex.org/W2090714802","https://openalex.org/W2095227025","https://openalex.org/W2095292235","https://openalex.org/W2095494780","https://openalex.org/W2096747776","https://openalex.org/W2099798607","https://openalex.org/W2104096416","https://openalex.org/W2109221152","https://openalex.org/W2114426422","https://openalex.org/W2115586566","https://openalex.org/W2121445199","https://openalex.org/W2125054186","https://openalex.org/W2138847464","https://openalex.org/W2139041740","https://openalex.org/W2139879906","https://openalex.org/W2143981217","https://openalex.org/W2148941593","https://openalex.org/W2150697053","https://openalex.org/W2155061479","https://openalex.org/W2158393027","https://openalex.org/W2160425716","https://openalex.org/W2165987614","https://openalex.org/W2319715725","https://openalex.org/W2322120498","https://openalex.org/W2322435364","https://openalex.org/W2323218728","https://openalex.org/W2323959177","https://openalex.org/W2329236997","https://openalex.org/W2332429429"],"related_works":["https://openalex.org/W2085271587","https://openalex.org/W1998004681","https://openalex.org/W2072016216","https://openalex.org/W2072108342","https://openalex.org/W1989614561","https://openalex.org/W3013683052","https://openalex.org/W4294991667","https://openalex.org/W2042265971","https://openalex.org/W2025967722","https://openalex.org/W1995363368"],"abstract_inverted_index":{"In":[0],"this":[1,80],"work,":[2],"we":[3,95,111,148],"use":[4,151],"MP2":[5],"and":[6,11,45,58,68,121,140,172],"coupled-cluster":[7],"with":[8,104,160],"single,":[9],"double,":[10],"perturbative":[12],"triple":[13],"excitations":[14],"[CCSD(T)]":[15],"as":[16,18,165],"well":[17],"their":[19],"corresponding":[20],"explicitly":[21],"correlated":[22],"(F12)":[23],"counterparts":[24],"to":[25,38,83,106,150],"compute":[26,39],"the":[27,43,64,98,101,107,113,116,122,152,166,173],"interaction":[28,72,102,126],"energies":[29,41,73,86,103,127],"of":[30,48,63,100,115,156],"water":[31,146],"icosamers.":[32],"The":[33,50,125],"incremental":[34],"scheme":[35],"is":[36,170,177],"used":[37],"benchmark":[40,85],"at":[42],"CCSD(T)/CBS(45)":[44],"CCSD(T)(F12*)/cc-pVQZ-F12":[46],"level":[47],"theory.":[49],"four":[51,89],"structures,":[52],"dodecahedron,":[53],"edge":[54,132],"sharing,":[55,57],"face":[56,136],"fused":[59,141],"cubes,":[60],"are":[61,74],"part":[62],"WATER27":[65],"test":[66],"set":[67,118],"therefore,":[69],"highly":[70],"accurate":[71],"required.":[75],"All":[76],"methods":[77],"applied":[78],"in":[79,158],"work":[81],"lead":[82],"new":[84],"for":[87],"these":[88,93],"systems.":[90],"To":[91],"obtain":[92],"values,":[94],"carefully":[96],"analyze":[97],"convergence":[99],"respect":[105],"basis":[108,117],"set.":[109],"Furthermore,":[110],"investigate":[112],"influence":[114],"superposition":[119],"error":[120,169],"core-valence":[123],"correlation.":[124],"are:":[128],"dodecahedron":[129],"-198.6":[130],"kcal/mol,":[131,135,139],"sharing":[133,137],"-209.7":[134],"-208.0":[138,143],"cubes":[142],"kcal/mol.":[144,180],"For":[145],"clusters,":[147],"recommend":[149],"PW6B95":[153],"density":[154],"functional":[155],"Truhlar":[157],"combination":[159],"Grimme's":[161],"dispersion":[162],"correction":[163],"(D3),":[164],"mean":[167],"absolute":[168],"0.9":[171],"root":[174],"mean-squared":[175],"deviation":[176],"only":[178],"1.4":[179]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":14},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":9}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
