{"id":"https://openalex.org/W2124728884","doi":"https://doi.org/10.1002/jcc.540150809","title":"Triazene proton affinities: A comparison between density functional, Hartree\u2013Fock, and post\u2010Hartree\u2013Fock methods","display_name":"Triazene proton affinities: A comparison between density functional, Hartree\u2013Fock, and post\u2010Hartree\u2013Fock methods","publication_year":1994,"publication_date":"1994-08-01","ids":{"openalex":"https://openalex.org/W2124728884","doi":"https://doi.org/10.1002/jcc.540150809","mag":"2124728884"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150809","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150809","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","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/A5058254329","display_name":"Ann Schmiedekamp","orcid":"https://orcid.org/0000-0003-4391-936X"},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]},{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210130649","display_name":"Frederick National Laboratory for Cancer Research","ror":"https://ror.org/03v6m3209","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210130649","https://openalex.org/I4210140884"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ann M. Schmiedekamp","raw_affiliation_strings":["ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","On leave from Penn State University, Ogontz Campus, 1600 Woodland Rd., Abington, PA 19001","ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702"],"affiliations":[{"raw_affiliation_string":"ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"raw_affiliation_string":"On leave from Penn State University, Ogontz Campus, 1600 Woodland Rd., Abington, PA 19001","institution_ids":["https://openalex.org/I130769515"]},{"raw_affiliation_string":"ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040834337","display_name":"Igor A. Topol","orcid":null},"institutions":[{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Igor A. Topol","raw_affiliation_strings":["Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/DYN Corp., National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702"],"affiliations":[{"raw_affiliation_string":"Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/DYN Corp., National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210140884"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111958034","display_name":"Stanley K. Burt","orcid":null},"institutions":[{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stanley K. Burt","raw_affiliation_strings":["Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/DYN Corp., National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702"],"affiliations":[{"raw_affiliation_string":"Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/DYN Corp., National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210140884"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032255064","display_name":"H. Razafinjanahary","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152651","display_name":"Institute of Nuclear Physics of Lyon","ror":"https://ror.org/03z4c6358","country_code":"FR","type":"facility","lineage":["https://openalex.org/I100532134","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I203339264","https://openalex.org/I4210133362","https://openalex.org/I4210152651"]},{"id":"https://openalex.org/I4210133362","display_name":"Institut National de Physique Nucl\u00e9aire et de Physique des Particules","ror":"https://ror.org/03fd77x13","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210133362"]},{"id":"https://openalex.org/I178906410","display_name":"Lyon College","ror":"https://ror.org/03c4kec23","country_code":"US","type":"education","lineage":["https://openalex.org/I178906410"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Holy Razafinjanahary","raw_affiliation_strings":["Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon-1 and IN2P3, 43 blv 11 novembre 1918, F-69622 Villeurbanne Cedex, France","Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon\u20101 and IN2P3, 43 blv 11 novembre 1918, F\u201069622 Villeurbanne Cedex, France"],"affiliations":[{"raw_affiliation_string":"Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon-1 and IN2P3, 43 blv 11 novembre 1918, F-69622 Villeurbanne Cedex, France","institution_ids":["https://openalex.org/I4210152651","https://openalex.org/I4210133362"]},{"raw_affiliation_string":"Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon\u20101 and IN2P3, 43 blv 11 novembre 1918, F\u201069622 Villeurbanne Cedex, France","institution_ids":["https://openalex.org/I178906410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028535289","display_name":"Henry Chermette","orcid":"https://orcid.org/0000-0002-5890-7479"},"institutions":[{"id":"https://openalex.org/I4210133362","display_name":"Institut National de Physique Nucl\u00e9aire et de Physique des Particules","ror":"https://ror.org/03fd77x13","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210133362"]},{"id":"https://openalex.org/I178906410","display_name":"Lyon College","ror":"https://ror.org/03c4kec23","country_code":"US","type":"education","lineage":["https://openalex.org/I178906410"]},{"id":"https://openalex.org/I4210152651","display_name":"Institute of Nuclear Physics of Lyon","ror":"https://ror.org/03z4c6358","country_code":"FR","type":"facility","lineage":["https://openalex.org/I100532134","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I203339264","https://openalex.org/I4210133362","https://openalex.org/I4210152651"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Henry Chermette","raw_affiliation_strings":["Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon-1 and IN2P3, 43 blv 11 novembre 1918, F-69622 Villeurbanne Cedex, France","Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon\u20101 and IN2P3, 43 blv 11 novembre 1918, F\u201069622 Villeurbanne Cedex, France"],"affiliations":[{"raw_affiliation_string":"Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon-1 and IN2P3, 43 blv 11 novembre 1918, F-69622 Villeurbanne Cedex, France","institution_ids":["https://openalex.org/I4210152651","https://openalex.org/I4210133362"]},{"raw_affiliation_string":"Institut de Physique Nucleaire de Lyon, Universite C. Bernard Lyon\u20101 and IN2P3, 43 blv 11 novembre 1918, F\u201069622 Villeurbanne Cedex, France","institution_ids":["https://openalex.org/I178906410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078445300","display_name":"Timothy D. Pfaltzgraff","orcid":null},"institutions":[{"id":"https://openalex.org/I4210130649","display_name":"Frederick National Laboratory for Cancer Research","ror":"https://ror.org/03v6m3209","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Timothy Pfaltzgraff","raw_affiliation_strings":["ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702"],"affiliations":[{"raw_affiliation_string":"ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"raw_affiliation_string":"ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063314566","display_name":"Christopher J. Michejda","orcid":null},"institutions":[{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210130649","display_name":"Frederick National Laboratory for Cancer Research","ror":"https://ror.org/03v6m3209","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210130649","https://openalex.org/I4210140884"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher J. Michejda","raw_affiliation_strings":["ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702"],"affiliations":[{"raw_affiliation_string":"ABL-Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"raw_affiliation_string":"ABL\u2010Basic Research Program, National Cancer Institute, Frederick Cancer Research and Development Center, Frederick, Maryland, 21702","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5058254329"],"corresponding_institution_ids":["https://openalex.org/I130769515","https://openalex.org/I4210130649","https://openalex.org/I4210140884"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.0399,"has_fulltext":false,"cited_by_count":38,"citation_normalized_percentile":{"value":0.86152882,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"15","issue":"8","first_page":"875","last_page":"892"},"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9911999702453613,"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"}},{"id":"https://openalex.org/T11320","display_name":"Atmospheric Ozone and Climate","score":0.9905999898910522,"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/triazene","display_name":"Triazene","score":0.8128989338874817},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7194764018058777},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.6422337293624878},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.638202428817749},{"id":"https://openalex.org/keywords/hartree\u2013fock-method","display_name":"Hartree\u2013Fock method","score":0.5741963386535645},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5218654870986938},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.5183132886886597},{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.49143803119659424},{"id":"https://openalex.org/keywords/proton","display_name":"Proton","score":0.48680469393730164},{"id":"https://openalex.org/keywords/proton-affinity","display_name":"Proton affinity","score":0.453879714012146},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"Electron affinity (data page)","score":0.4484342932701111},{"id":"https://openalex.org/keywords/hybrid-functional","display_name":"Hybrid functional","score":0.43873167037963867},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2722397446632385},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20910701155662537},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.18758830428123474},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.15553876757621765},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.11650261282920837},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07013559341430664}],"concepts":[{"id":"https://openalex.org/C2780242487","wikidata":"https://www.wikidata.org/wiki/Q8345458","display_name":"Triazene","level":2,"score":0.8128989338874817},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7194764018058777},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6422337293624878},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.638202428817749},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.5741963386535645},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5218654870986938},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.5183132886886597},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.49143803119659424},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.48680469393730164},{"id":"https://openalex.org/C53323650","wikidata":"https://www.wikidata.org/wiki/Q1118362","display_name":"Proton affinity","level":4,"score":0.453879714012146},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.4484342932701111},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.43873167037963867},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2722397446632385},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20910701155662537},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.18758830428123474},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.15553876757621765},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.11650261282920837},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07013559341430664}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.540150809","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150809","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:in2p3-00012981v1","is_oa":false,"landing_page_url":"https://in2p3.hal.science/in2p3-00012981","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry, 1994, 15, pp.875-892","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W291785654","https://openalex.org/W1516933842","https://openalex.org/W1965752441","https://openalex.org/W1974084577","https://openalex.org/W1985305274","https://openalex.org/W1999456344","https://openalex.org/W2006806329","https://openalex.org/W2009867601","https://openalex.org/W2029255085","https://openalex.org/W2030687437","https://openalex.org/W2037256981","https://openalex.org/W2039035988","https://openalex.org/W2040891489","https://openalex.org/W2042482881","https://openalex.org/W2064262385","https://openalex.org/W2066005941","https://openalex.org/W2075403456","https://openalex.org/W2080932730","https://openalex.org/W2083155597","https://openalex.org/W2086625309","https://openalex.org/W2089470722","https://openalex.org/W2094459021","https://openalex.org/W2116039687","https://openalex.org/W2132548730","https://openalex.org/W2148941593","https://openalex.org/W2188848347","https://openalex.org/W2943419509","https://openalex.org/W2951672535","https://openalex.org/W2951709129"],"related_works":["https://openalex.org/W1995676774","https://openalex.org/W2068817814","https://openalex.org/W2042586009","https://openalex.org/W1974864343","https://openalex.org/W2261877841","https://openalex.org/W2069426130","https://openalex.org/W2061883140","https://openalex.org/W2008646718","https://openalex.org/W2809199245","https://openalex.org/W2973088908"],"abstract_inverted_index":{"Abstract":[0],"The":[1,101],"consistency":[2],"of":[3,44,69,105,115,165],"three":[4],"density":[5,76,93],"functional":[6,51,94],"computational":[7],"implementations":[8],"(DMol,":[9],"DGauss,":[10],"and":[11,18,27,47,67,71,132],"deMon)":[12],"are":[13,37],"compared":[14],"with":[15,60,91],"high\u2010level":[16],"Hartree\u2013Fock":[17],"M\u00f8ller\u2013Plesset":[19],"(MP)":[20],"calculations":[21,52,62,79],"for":[22,63,135],"triazene":[23,29,106],"(HN\uf8feNNH":[24],"2":[25],")":[26],"formyl":[28],"(HN\uf8feNNHCOH).":[30],"Proton":[31],"affinities":[32,66],"on":[33,125],"all":[34],"electronegative":[35],"sites":[36],"investigated":[38],"as":[39,41,117,119,154],"well":[40,118],"the":[42,45,54,113,126,136,158,162],"geometries":[43,68],"neutral":[46,70],"protonated":[48,72],"species.":[49],"Density":[50],"employing":[53],"nonlocal":[55],"gradient":[56],"corrections":[57],"show":[58],"agreement":[59],"MP":[61],"both":[64],"proton":[65],"triazenes.":[73],"Local":[74],"spin":[75],"approximation":[77],"DMol":[78],"using":[80,96],"numerical":[81],"basis":[82,88,99,127],"sets":[83],"must":[84],"employ":[85],"an":[86],"extended":[87],"to":[89,109],"agree":[90],"other":[92],"codes":[95],"analytic":[97],"Gaussian":[98],"sets.":[100],"lowest":[102],"energy":[103],"conformation":[104],"was":[107],"found":[108],"be":[110],"nonplanar;":[111],"however,":[112],"degree":[114],"nonplanarity,":[116],"some":[120],"bond":[121],"lengths,":[122],"is":[123,148,156],"dependent":[124],"set,":[128],"electron":[129],"correlation":[130],"treatment,":[131],"methods":[133],"used":[134],"calculation.":[137],"\u00a9":[138],"1994":[139],"by":[140],"John":[141],"Wiley":[142],"&":[143],"Sons,":[144],"Inc.":[145],"This":[146],"article":[147],"a":[149],"U.S.":[150],"Government":[151],"work":[152],"and,":[153],"such,":[155],"in":[157,161],"public":[159],"domain":[160],"United":[163],"States":[164],"America.":[166]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}