{"id":"https://openalex.org/W2044668852","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","title":"Relative stability of the3A2,1A2, and1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation","display_name":"Relative stability of the3A2,1A2, and1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation","publication_year":1996,"publication_date":"1996-01-15","ids":{"openalex":"https://openalex.org/W2044668852","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","mag":"2044668852"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","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/A5046947993","display_name":"O. Castell","orcid":"https://orcid.org/0000-0001-5222-280X"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"O. Castell","raw_affiliation_strings":["Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5097482467","display_name":"V. M. Garc\ufffda","orcid":null},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"V. M. Garc\ufffda","raw_affiliation_strings":["Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011694384","display_name":"Carles B\u00f3","orcid":"https://orcid.org/0000-0001-9581-2922"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"C. Bo","raw_affiliation_strings":["Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017697249","display_name":"Rosa Caballol","orcid":"https://orcid.org/0000-0003-1946-3497"},"institutions":[{"id":"https://openalex.org/I55952717","display_name":"Universidad Rovira i Virgili","ror":"https://ror.org/00g5sqv46","country_code":"ES","type":"education","lineage":["https://openalex.org/I55952717"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"R. Caballol","raw_affiliation_strings":["Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Rovira i Virgili, Pl. Imperial Tarraco, 1, 43005 Tarragona, Spain","institution_ids":["https://openalex.org/I55952717"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5046947993"],"corresponding_institution_ids":["https://openalex.org/I55952717"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.6087,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.92714712,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"17","issue":"1","first_page":"42","last_page":"48"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13253","display_name":"Chemical Reactions and Mechanisms","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"}},"topics":[{"id":"https://openalex.org/T13253","display_name":"Chemical Reactions and Mechanisms","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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9995999932289124,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.5899013876914978},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3907157778739929},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3344072997570038},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29543831944465637},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2569190263748169}],"concepts":[{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.5899013876914978},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3907157778739929},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3344072997570038},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29543831944465637},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2569190263748169},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1966159471","https://openalex.org/W1968633753","https://openalex.org/W1984975657","https://openalex.org/W1994695473","https://openalex.org/W1998550138","https://openalex.org/W2003052071","https://openalex.org/W2003577463","https://openalex.org/W2004366406","https://openalex.org/W2009596258","https://openalex.org/W2014894160","https://openalex.org/W2023704257","https://openalex.org/W2027261091","https://openalex.org/W2028302592","https://openalex.org/W2029685949","https://openalex.org/W2032888805","https://openalex.org/W2032965291","https://openalex.org/W2042300609","https://openalex.org/W2045220556","https://openalex.org/W2048020586","https://openalex.org/W2049282394","https://openalex.org/W2049670098","https://openalex.org/W2050453167","https://openalex.org/W2053922254","https://openalex.org/W2056205966","https://openalex.org/W2062578424","https://openalex.org/W2065735914","https://openalex.org/W2066351663","https://openalex.org/W2089415557","https://openalex.org/W2107027418","https://openalex.org/W2314255146","https://openalex.org/W2951011472","https://openalex.org/W2951921973","https://openalex.org/W2952647045","https://openalex.org/W4242577369"],"related_works":["https://openalex.org/W1979597421","https://openalex.org/W2007980826","https://openalex.org/W4245490552","https://openalex.org/W2061531152","https://openalex.org/W3002753104","https://openalex.org/W2077600819","https://openalex.org/W1587224694","https://openalex.org/W2042127053","https://openalex.org/W2142036596","https://openalex.org/W2072657027"],"abstract_inverted_index":{"The":[0,51,62,138],"relative":[1],"stability":[2],"of":[3,10,16,38,68],"the":[4,43,48,69,87,100,105,113,128,136],"3A2,":[5],"1A2,":[6],"and":[7,104,147],"1A1":[8,108],"states":[9],"phenylnitrene":[11],"is":[12,28,58],"evaluated":[13],"by":[14,21,154],"means":[15],"ab":[17],"initio":[18],"calculations":[19,146],"followed":[20],"difference-dedicated":[22],"configuration":[23],"interaction":[24],"(DDCI).":[25],"This":[26],"approach":[27],"based":[29],"on":[30,55,86],"effective":[31],"Hamiltonian":[32],"theory":[33],"at":[34],"a":[35,65,74,120],"low":[36],"order":[37],"perturbation":[39],"to":[40,47,134],"select":[41],"rationally":[42],"determinants":[44],"which":[45],"contribute":[46],"energy":[49,89],"difference.":[50],"CI":[52,70,114,122,126],"space":[53,71,115],"built":[54],"this":[56],"criterion":[57],"then":[59],"treated":[60],"variationally.":[61],"method":[63],"allows":[64],"considerable":[66,118],"reduction":[67],"compared":[72],"with":[73,144,148],"complete":[75,82],"CAS*SDCI":[76],"calculation":[77],"(where":[78],"CAS":[79],"stands":[80],"for":[81,124],"active":[83],"space).":[84],"Depending":[85],"concerned":[88],"difference,":[90],"different":[91],"model":[92],"spaces":[93],"may":[94,116],"be":[95],"chosen,":[96],"as":[97],"illustrated":[98],"in":[99,110,141],"3A2":[101,106],"\u2192":[102,107],"1A2":[103],"transitions":[109],"phenylnitrene.":[111],"Since":[112],"reach":[117],"dimensions,":[119],"direct":[121],"algorithm":[123],"selected":[125],"spaces,":[127],"SCIEL":[129],"algorithm,":[130],"has":[131],"been":[132],"used":[133],"perform":[135],"calculations.":[137],"results":[139],"are":[140],"excellent":[142],"agreement":[143],"previous":[145],"available":[149],"experimental":[150],"data.":[151],"\u00a9":[152],"1996":[153],"John":[155],"Wiley":[156],"&":[157],"Sons,":[158],"Inc.":[159]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
