{"id":"https://openalex.org/W1530872893","doi":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","title":"High-levelab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems","display_name":"High-levelab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems","publication_year":1997,"publication_date":"1997-07-15","ids":{"openalex":"https://openalex.org/W1530872893","doi":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","mag":"1530872893"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","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/A5108358029","display_name":"L. Gonz\ufffdlez","orcid":null},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Leticia Gonz\ufffdlez","raw_affiliation_strings":["Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071111073","display_name":"Ot\u00edlia M\u00f3","orcid":"https://orcid.org/0000-0003-2596-5987"},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Otilia M\ufffd","raw_affiliation_strings":["Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5112064609","display_name":"Manuel Y\ufffd\ufffdez","orcid":null},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Manuel Y\ufffd\ufffdez","raw_affiliation_strings":["Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica, C-9, Universidad Auto\u0301noma de Madrid, Cantoblanco, 28049-Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica, C\u20109, Universidad Aut\u00f3noma de Madrid, Cantoblanco, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5112064609"],"corresponding_institution_ids":["https://openalex.org/I63634437"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.987,"has_fulltext":false,"cited_by_count":134,"citation_normalized_percentile":{"value":0.97804803,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"18","issue":"9","first_page":"1124","last_page":"1135"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical 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/T11177","display_name":"Spectroscopy and Quantum Chemical 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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9995999932289124,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9993000030517578,"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/basis-set","display_name":"Basis set","score":0.8072223663330078},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6549625992774963},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6017940044403076},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5607126355171204},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.5354998111724854},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4995744228363037},{"id":"https://openalex.org/keywords/hydrogen-peroxide","display_name":"Hydrogen peroxide","score":0.49408939480781555},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4888124167919159},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.47006043791770935},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.42611634731292725},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4159408211708069},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3419528007507324},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.28577879071235657},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.26979562640190125},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13140377402305603},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0557427704334259}],"concepts":[{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.8072223663330078},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6549625992774963},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6017940044403076},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5607126355171204},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.5354998111724854},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4995744228363037},{"id":"https://openalex.org/C533411734","wikidata":"https://www.wikidata.org/wiki/Q171877","display_name":"Hydrogen peroxide","level":2,"score":0.49408939480781555},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4888124167919159},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.47006043791770935},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.42611634731292725},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4159408211708069},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3419528007507324},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.28577879071235657},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.26979562640190125},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13140377402305603},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0557427704334259}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1124::aid-jcc2>3.0.co;2-t","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"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.47999998927116394,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W369973514","https://openalex.org/W611878692","https://openalex.org/W1971911950","https://openalex.org/W1981972790","https://openalex.org/W1982855438","https://openalex.org/W1985644977","https://openalex.org/W1986086272","https://openalex.org/W1988586122","https://openalex.org/W1991244342","https://openalex.org/W1998615539","https://openalex.org/W2001070243","https://openalex.org/W2001935586","https://openalex.org/W2006806329","https://openalex.org/W2007797595","https://openalex.org/W2010040058","https://openalex.org/W2013316910","https://openalex.org/W2014936180","https://openalex.org/W2016279190","https://openalex.org/W2016293913","https://openalex.org/W2018830646","https://openalex.org/W2018917728","https://openalex.org/W2019786890","https://openalex.org/W2023271753","https://openalex.org/W2024109052","https://openalex.org/W2030687437","https://openalex.org/W2034492710","https://openalex.org/W2038333390","https://openalex.org/W2041216560","https://openalex.org/W2041247790","https://openalex.org/W2043858812","https://openalex.org/W2045090242","https://openalex.org/W2049079467","https://openalex.org/W2053706732","https://openalex.org/W2058162036","https://openalex.org/W2058473053","https://openalex.org/W2061291218","https://openalex.org/W2063557066","https://openalex.org/W2064484346","https://openalex.org/W2071279221","https://openalex.org/W2075248787","https://openalex.org/W2077931198","https://openalex.org/W2083510747","https://openalex.org/W2087658534","https://openalex.org/W2087899472","https://openalex.org/W2125896797","https://openalex.org/W2133069632","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2148941593","https://openalex.org/W2916659777","https://openalex.org/W2996944058","https://openalex.org/W4246230770"],"related_works":["https://openalex.org/W2016696944","https://openalex.org/W2618291445","https://openalex.org/W2074085273","https://openalex.org/W919402447","https://openalex.org/W2359883024","https://openalex.org/W2021885538","https://openalex.org/W2995584911","https://openalex.org/W2359220155","https://openalex.org/W2378240399","https://openalex.org/W1998363787"],"abstract_inverted_index":{"The":[0,35,61],"performance":[1],"of":[2,27,83,113,116,136,146],"B-LYP,":[3],"B-P86,":[4],"B3-LYP,":[5],"B3-P86,":[6],"and":[7,30,37,72,149,175],"B3-PW91":[8,150],"density":[9],"functionals":[10,130,153],"to":[11],"describe":[12],"multiple":[13],"hydrogen":[14,28,32,118],"bond":[15],"systems":[16],"was":[17,121],"studied.":[18],"For":[19],"this":[20],"purpose":[21],"we":[22],"have":[23],"chosen":[24],"the":[25,31,52,56,78,84,99,106,110,114,117,126,132,137,144,147,160,177],"dimers":[26],"peroxide":[29,119],"peroxide\u2013water":[33],"complexes.":[34],"geometries":[36],"vibrational":[38],"frequencies":[39,88],"obtained":[40,50,66,76],"with":[41,48,74],"a":[42,68],"6-311+G(d,p)":[43],"basis":[44,58,70,171],"set":[45,59,71],"were":[46,65,89,102,173,181],"compared":[47,73],"those":[49,75],"at":[51,125],"MP2":[53,107],"level":[54],"using":[55,67,77],"same":[57],"expansion.":[60],"corresponding":[62,178],"dimerization":[63],"energies":[64,156],"6-311+G(3df,2p)":[69],"G2(MP2)":[79,133,161],"theory.":[80],"Red":[81],"shiftings":[82],"OH":[85],"donor":[86],"stretching":[87],"predicted":[90],"by":[91,163],"all":[92,97,152],"approaches":[93],"investigated;":[94],"however,":[95],"in":[96],"cases,":[98],"DFT":[100,127],"values":[101,162],"sizably":[103],"larger":[104,122],"than":[105,165],"ones.":[108],"Similarly,":[109],"blue":[111],"shifting":[112],"torsion":[115],"subunit":[120],"when":[123],"evaluated":[124],"level.":[128],"All":[129],"reproduced":[131],"relative":[134],"stabilities":[135],"different":[138],"local":[139],"minima":[140],"quite":[141],"well.":[142],"With":[143],"exception":[145],"B-LYP":[148],"approaches,":[151],"yielded":[154],"binding":[155],"which":[157],"deviated":[158],"from":[159],"less":[164],"0.5":[166],"kcal/mol,":[167],"provided":[168],"that":[169,176],"G2-type":[170],"sets":[172],"used":[174],"BSSE":[179],"corrections":[180],"included.":[182],"\u00a9":[183],"1997":[184],"John":[185],"Wiley":[186],"&":[187],"Sons,":[188],"Inc.":[189],"J":[190],"Comput":[191],"Chem":[192],"18:":[193],"1124\u20131135":[194]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":4},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-02-25T21:11:00.739837","created_date":"2025-10-10T00:00:00"}