{"id":"https://openalex.org/W2119889828","doi":"https://doi.org/10.1002/jcc.540140305","title":"Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen","display_name":"Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen","publication_year":1993,"publication_date":"1993-03-01","ids":{"openalex":"https://openalex.org/W2119889828","doi":"https://doi.org/10.1002/jcc.540140305","mag":"2119889828"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140305","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140305","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/A5110054758","display_name":"Mikhail N. Glukhovtsev","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mikhail N. Glukhovtsev","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109987002","display_name":"Paul von Ragu\u00e9 Schleyer","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paul Von Ragu\u00e9 Schleyer","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080882345","display_name":"Nicolaas J. R. van Eikema Hommes","orcid":"https://orcid.org/0000-0003-1604-5169"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Nicolaas J.R. van Eikema Hommes","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031979218","display_name":"Jos\u00e9 Walkimar de M. Carneiro","orcid":"https://orcid.org/0000-0002-3491-1764"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jose Walkimar De M. Carneiro","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050918727","display_name":"Wolfram Koch","orcid":"https://orcid.org/0000-0002-2399-8358"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Wolfram Koch","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Technische Universita\u0308t Berlin, Strasse des 17 Juni 135, D-1000 Berlin, Germany","Institut f\u00fcr Organische Chemie, Technische Universit\u00e4t Berlin, Strasse des 17 Juni 135, D\u20101000 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Technische Universita\u0308t Berlin, Strasse des 17 Juni 135, D-1000 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Technische Universit\u00e4t Berlin, Strasse des 17 Juni 135, D\u20101000 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109987002"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":2.3506,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.87886057,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"14","issue":"3","first_page":"285","last_page":"294"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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":0.9998000264167786,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9984999895095825,"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":0.6708571910858154},{"id":"https://openalex.org/keywords/exponent","display_name":"Exponent","score":0.5625766515731812},{"id":"https://openalex.org/keywords/saddle-point","display_name":"Saddle point","score":0.5371203422546387},{"id":"https://openalex.org/keywords/degenerate-energy-levels","display_name":"Degenerate energy levels","score":0.5234056115150452},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44230031967163086},{"id":"https://openalex.org/keywords/hydrogen-atom","display_name":"Hydrogen atom","score":0.43877580761909485},{"id":"https://openalex.org/keywords/tetrahedron","display_name":"Tetrahedron","score":0.42618703842163086},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3854803740978241},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3773092031478882},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.32705220580101013},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.32656538486480713},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2926351726055145},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.24674353003501892},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2051595151424408},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.16534918546676636},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.11399039626121521}],"concepts":[{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6708571910858154},{"id":"https://openalex.org/C2780388253","wikidata":"https://www.wikidata.org/wiki/Q5421508","display_name":"Exponent","level":2,"score":0.5625766515731812},{"id":"https://openalex.org/C2681867","wikidata":"https://www.wikidata.org/wiki/Q690935","display_name":"Saddle point","level":2,"score":0.5371203422546387},{"id":"https://openalex.org/C72319582","wikidata":"https://www.wikidata.org/wiki/Q584304","display_name":"Degenerate energy levels","level":2,"score":0.5234056115150452},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44230031967163086},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.43877580761909485},{"id":"https://openalex.org/C105239961","wikidata":"https://www.wikidata.org/wiki/Q160003","display_name":"Tetrahedron","level":2,"score":0.42618703842163086},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3854803740978241},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3773092031478882},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.32705220580101013},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.32656538486480713},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2926351726055145},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24674353003501892},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2051595151424408},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.16534918546676636},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.11399039626121521},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140305","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140305","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":39,"referenced_works":["https://openalex.org/W200615860","https://openalex.org/W226025692","https://openalex.org/W426555520","https://openalex.org/W620415795","https://openalex.org/W1494711195","https://openalex.org/W1969769820","https://openalex.org/W1971275758","https://openalex.org/W1987882204","https://openalex.org/W2000240980","https://openalex.org/W2007254623","https://openalex.org/W2008190745","https://openalex.org/W2011984173","https://openalex.org/W2016485433","https://openalex.org/W2018978417","https://openalex.org/W2021611275","https://openalex.org/W2023929508","https://openalex.org/W2024596374","https://openalex.org/W2024626158","https://openalex.org/W2034355176","https://openalex.org/W2040273585","https://openalex.org/W2049996223","https://openalex.org/W2053251661","https://openalex.org/W2064262385","https://openalex.org/W2064871479","https://openalex.org/W2069006374","https://openalex.org/W2086826765","https://openalex.org/W2089289440","https://openalex.org/W2094642658","https://openalex.org/W2149991317","https://openalex.org/W2152822199","https://openalex.org/W2318593735","https://openalex.org/W2623131066","https://openalex.org/W2941467718","https://openalex.org/W2949173658","https://openalex.org/W2950194240","https://openalex.org/W2951168977","https://openalex.org/W2951880075","https://openalex.org/W2952669680","https://openalex.org/W4236172691"],"related_works":["https://openalex.org/W3118783749","https://openalex.org/W2002583644","https://openalex.org/W3119989344","https://openalex.org/W2025402442","https://openalex.org/W2098990162","https://openalex.org/W1987870972","https://openalex.org/W2993813190","https://openalex.org/W2567351266","https://openalex.org/W2981680163","https://openalex.org/W1998766989"],"abstract_inverted_index":{"Abstract":[0],"The":[1,68,127],"nature":[2],"of":[3,78,81,106,136,140,166,194,211],"the":[4,17,26,39,46,54,62,79,82,85,99,107,120,124,137,141,154,167,200],"tetrahedral":[5],"H42+":[6],"stationary":[7],"point":[8,116],"(minimum":[9],"or":[10],"triply":[11],"degenerate":[12],"saddle)":[13],"depends":[14],"remarkably":[15],"upon":[16],"theoretical":[18],"level":[19],"employed.":[20],"Harmonic":[21],"vibrational":[22],"analyses":[23],"with,":[24],"e.g.,":[25],"6\u201031G**":[27,142,176],"(and":[28],"6\u201031":[29],"+":[30],"+G**)":[31],"and":[32,56,88,95],"Dunning's":[33],"[4s2p1d;2s1p]":[34],"[D95(d,p)]":[35],"basis":[36,90,143,202],"sets":[37],"using":[38,189],"standard":[40],"p":[41,151,195],"exponent":[42],"suggest":[43],"(erroneously)":[44],"that":[45],"Td":[47],"geometry":[48],"is":[49,60,75,112,132],"a":[50,113],"minimum":[51],"at":[52,64,93],"both":[53],"HF":[55],"MP2":[57],"levels.":[58,67],"This":[59],"not":[61],"case":[63],"definitive":[65],"higher":[66,180],"C3H42+":[69],"structure":[70,101,131],"with":[71,84,123,160,179],"an":[72,134],"apical":[73],"H":[74],"another":[76],"example":[77,135],"failure":[80],"calculations":[83],"6\u201031G**,":[86],"6\u2010311G**,":[87],"D95(d,p)":[89],"sets.":[91],"Even":[92],"MP2/6\u201031G**":[94,121],"MP2/":[96],"cc\u2010pVDZ":[97],"levels,":[98],"C3v":[100],"has":[102],"no":[103],"negative":[104],"eigenvalues":[105],"Hessian.":[108],"Actually,":[109],"this":[110],"form":[111],"second\u2010order":[114],"saddle":[115],"as":[117],"shown":[118],"by":[119,188],"calculation":[122],"optimized":[125],"exponent.":[126],"D4h":[128],"methane":[129],"dication":[130],"also":[133,184,213],"misleading":[138],"performance":[139],"set.":[144],"In":[145],"all":[146,205],"these":[147,173],"cases,":[148],"energy\u2010optimized":[149],"hydrogen":[150,168,198],"exponents":[152,171],"give":[153],"correct":[155],"results,":[156],"i.e.,":[157],"those":[158],"found":[159],"more":[161,190],"extended":[162],"treatments.":[163],"Optimized":[164],"values":[165],"polarization":[169],"function":[170],"eliminate":[172],"defects":[174],"in":[175],"calculations.":[177],"Species":[178],"coordinate":[181],"hydrogens":[182],"may":[183],"be":[185],"calculated":[186],"reliably":[187],"than":[191],"one":[192],"set":[193],"functions":[196],"on":[197],"[e.g.,":[199],"6\u201031G(d,2p)":[201],"set].":[203],"Not":[204],"cases":[206],"are":[207],"critical.":[208],"A":[209],"survey":[210],"examples,":[212],"including":[214],"some":[215],"boron":[216],"compounds,":[217],"provides":[218],"calibration.":[219],"\u00a9":[220],"1993":[221],"John":[222],"Wiley":[223],"&":[224],"Sons,":[225],"Inc.":[226]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}