{"id":"https://openalex.org/W7151877667","doi":"https://doi.org/10.1002/jcc.70540","title":"Does the Total Energy Difference Method for Modelling Core Level Photoemission Fail for Bigger Molecules?","display_name":"Does the Total Energy Difference Method for Modelling Core Level Photoemission Fail for Bigger Molecules?","publication_year":2026,"publication_date":"2026-11-11","ids":{"openalex":"https://openalex.org/W7151877667","doi":"https://doi.org/10.1002/jcc.70540","pmid":"https://pubmed.ncbi.nlm.nih.gov/43010840"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.70540","doi":"https://doi.org/10.1002/jcc.70540","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.70540","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2604.05735","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024581970","display_name":"Marta Berholts","orcid":"https://orcid.org/0000-0001-7609-6262","observed_orcids":["https://orcid.org/0000-0001-7609-6262"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Marta Berholts","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":"https://orcid.org/0000-0001-7609-6262","affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120824850","display_name":"Uday Kushwah","orcid":"https://orcid.org/0009-0008-5920-0556","observed_orcids":["https://orcid.org/0009-0008-5920-0556"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Uday Kushwah","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":"https://orcid.org/0009-0008-5920-0556","affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053269417","display_name":"Tanel K\u00e4\u00e4mbre","orcid":"https://orcid.org/0000-0003-1453-4663","observed_orcids":["https://orcid.org/0000-0003-1453-4663"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Tanel K\u00e4\u00e4mbre","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":"https://orcid.org/0000-0003-1453-4663","affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082658201","display_name":"Arvo T\u00f5nisoo","orcid":"https://orcid.org/0009-0009-3476-0888","observed_orcids":["https://orcid.org/0009-0009-3476-0888"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Arvo T\u00f5nisoo","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016027520","display_name":"Rainer P\u00e4rna","orcid":"https://orcid.org/0000-0002-7889-8354","observed_orcids":["https://orcid.org/0000-0002-7889-8354"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Rainer P\u00e4rna","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050547923","display_name":"Vambola Kisand","orcid":"https://orcid.org/0000-0001-9765-055X","observed_orcids":["https://orcid.org/0000-0001-9765-055X"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":false,"raw_author_name":"Vambola Kisand","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":"https://orcid.org/0000-0001-9765-055X","affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076266656","display_name":"Juhan Matthias Kahk","orcid":"https://orcid.org/0000-0002-4873-7541","observed_orcids":["https://orcid.org/0000-0002-4873-7541"]},"institutions":[{"id":"https://openalex.org/I56085075","display_name":"University of Tartu","ror":"https://ror.org/03z77qz90","country_code":"EE","type":"education","lineage":["https://openalex.org/I56085075"]}],"countries":["EE"],"is_corresponding":true,"raw_author_name":"Juhan Matthias Kahk","raw_affiliation_strings":["Department of Physics University of Tartu  Tartu Estonia"],"raw_orcid":"https://orcid.org/0000-0002-4873-7541","affiliations":[{"raw_affiliation_string":"Department of Physics University of Tartu  Tartu Estonia","institution_ids":["https://openalex.org/I56085075"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5076266656"],"corresponding_institution_ids":["https://openalex.org/I56085075"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"47","issue":"30","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8521000146865845,"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":0.8521000146865845,"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.08630000054836273,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11733","display_name":"X-ray Spectroscopy and Fluorescence Analysis","score":0.045099999755620956,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/core-level-photoemission","display_name":"core-level photoemission","score":0.9259999990463257},{"id":"https://openalex.org/keywords/core-level-binding-energies","display_name":"core-level binding energies","score":0.9639999866485596},{"id":"https://openalex.org/keywords/anthrone","display_name":"anthrone","score":0.9190000295639038},{"id":"https://openalex.org/keywords/c-1s-binding-energy","display_name":"C 1s binding energy","score":0.8679999709129333},{"id":"https://openalex.org/keywords/scan-functional","display_name":"SCAN functional","score":0.7260000109672546},{"id":"https://openalex.org/keywords/localized-excitations","display_name":"localized excitations","score":0.6840000152587891},{"id":"https://openalex.org/keywords/macromolecules","display_name":"macromolecules","score":0.6110000014305115},{"id":"https://openalex.org/keywords/method-accuracy","display_name":"method accuracy","score":0.3610000014305115}],"concepts":[{"id":"https://openalex.org/C2777213191","wikidata":"https://www.wikidata.org/wiki/Q411768","display_name":"Anthrone","level":2,"score":0.7369999885559082},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.718500018119812},{"id":"https://openalex.org/C2164484","wikidata":"https://www.wikidata.org/wiki/Q5170150","display_name":"Core (optical fiber)","level":2,"score":0.59579998254776},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.44040000438690186},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4205000102519989},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.41679999232292175},{"id":"https://openalex.org/C100253034","wikidata":"https://www.wikidata.org/wiki/Q196372","display_name":"Systematic error","level":2,"score":0.4059999883174896},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40149998664855957},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.38830000162124634},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.38260000944137573},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3763999938964844},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.35569998621940613},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.3434000015258789},{"id":"https://openalex.org/C36678784","wikidata":"https://www.wikidata.org/wiki/Q3587637","display_name":"Core electron","level":3,"score":0.33399999141693115},{"id":"https://openalex.org/C3020065929","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Total energy","level":3,"score":0.3221000134944916},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3124000132083893},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.29600000381469727},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27090001106262207},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2694000005722046},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.26930001378059387},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2687999904155731},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2535000145435333},{"id":"https://openalex.org/C202799725","wikidata":"https://www.wikidata.org/wiki/Q272035","display_name":"Accuracy and precision","level":2,"score":0.2526000142097473}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1002/jcc.70540","doi":"https://doi.org/10.1002/jcc.70540","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.70540","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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:43010840","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/43010840","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,"listed_in":[],"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":"Journal Article"},{"id":"pmh:oai:arXiv.org:2604.05735","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2604.05735","pdf_url":"https://arxiv.org/pdf/2604.05735","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2604.05735","doi":"https://doi.org/10.48550/arxiv.2604.05735","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.05735","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2604.05735","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2604.05735","pdf_url":"https://arxiv.org/pdf/2604.05735","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1797025609","display_name":"Elucidating the Sensitizing Mechanism of Cancer Radiosensitizers at the Molecular Level","funder_award_id":"PSG1037","funder_id":"https://openalex.org/F4320321090","funder_display_name":"Eesti Teadusagentuur"},{"id":"https://openalex.org/G4219048406","display_name":"Increasing Excellence in Utilizing X-ray Research and Neutron Scattering Techniques at the University of Tartu","funder_award_id":"101159716","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G6751404039","display_name":null,"funder_award_id":"TK210","funder_id":"https://openalex.org/F4320324717","funder_display_name":"Tartu \u00dclikool"},{"id":"https://openalex.org/G803354472","display_name":null,"funder_award_id":"101131173","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G878736035","display_name":null,"funder_award_id":"TK210","funder_id":"https://openalex.org/F4320321090","funder_display_name":"Eesti Teadusagentuur"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321090","display_name":"Eesti Teadusagentuur","ror":"https://ror.org/00jjeja18"},{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"},{"id":"https://openalex.org/F4320324717","display_name":"Tartu \u00dclikool","ror":"https://ror.org/03z77qz90"},{"id":"https://openalex.org/F4320334322","display_name":"HORIZON EUROPE Framework Programme","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7151877667.pdf","grobid_xml":"https://content.openalex.org/works/W7151877667.grobid-xml"},"referenced_works_count":78,"referenced_works":["https://openalex.org/W1576317620","https://openalex.org/W1980564602","https://openalex.org/W1994877946","https://openalex.org/W1995591210","https://openalex.org/W2003767666","https://openalex.org/W2005136695","https://openalex.org/W2008423326","https://openalex.org/W2013341293","https://openalex.org/W2021103784","https://openalex.org/W2021935730","https://openalex.org/W2022455981","https://openalex.org/W2029190500","https://openalex.org/W2033923057","https://openalex.org/W2038210983","https://openalex.org/W2042235338","https://openalex.org/W2047252713","https://openalex.org/W2049692159","https://openalex.org/W2059938060","https://openalex.org/W2061244991","https://openalex.org/W2066226165","https://openalex.org/W2067648367","https://openalex.org/W2068093798","https://openalex.org/W2076428545","https://openalex.org/W2077624619","https://openalex.org/W2078409719","https://openalex.org/W2085909236","https://openalex.org/W2102858845","https://openalex.org/W2103111465","https://openalex.org/W2104243145","https://openalex.org/W2108182095","https://openalex.org/W2143534614","https://openalex.org/W2143981217","https://openalex.org/W2148424525","https://openalex.org/W2149084134","https://openalex.org/W2157886206","https://openalex.org/W2298588687","https://openalex.org/W2605311864","https://openalex.org/W2618442659","https://openalex.org/W2790788618","https://openalex.org/W2803129589","https://openalex.org/W2885668813","https://openalex.org/W2938031763","https://openalex.org/W2963657244","https://openalex.org/W2999792520","https://openalex.org/W3004842709","https://openalex.org/W3005027753","https://openalex.org/W3005233109","https://openalex.org/W3005717253","https://openalex.org/W3036621591","https://openalex.org/W3036914569","https://openalex.org/W3041513494","https://openalex.org/W3122709621","https://openalex.org/W3135799700","https://openalex.org/W3158010354","https://openalex.org/W3182441522","https://openalex.org/W3201094649","https://openalex.org/W4206505007","https://openalex.org/W4226305019","https://openalex.org/W4285087570","https://openalex.org/W4293463310","https://openalex.org/W4301014524","https://openalex.org/W4307972929","https://openalex.org/W4317733158","https://openalex.org/W4376121626","https://openalex.org/W4379473252","https://openalex.org/W4386705509","https://openalex.org/W4386726693","https://openalex.org/W4390813728","https://openalex.org/W4392617507","https://openalex.org/W4401352806","https://openalex.org/W4410948558","https://openalex.org/W4412085661","https://openalex.org/W4412187419","https://openalex.org/W4412640658","https://openalex.org/W4413644181","https://openalex.org/W4416202680","https://openalex.org/W7147392987","https://openalex.org/W7165562888"],"related_works":["https://openalex.org/W4200634623","https://openalex.org/W2005725825","https://openalex.org/W1995591210","https://openalex.org/W4391215614","https://openalex.org/W2884483859","https://openalex.org/W4206212127","https://openalex.org/W1965183692","https://openalex.org/W2018827786","https://openalex.org/W2078669544","https://openalex.org/W2061257877"],"abstract_inverted_index":{"ABSTRACT":[0],"The":[1,75],"\u2010self\u2010consistent\u2010field":[2],"(SCF)":[3],"method":[4,29,108,168],"permits":[5],"calculations":[6],"of":[7,57,67,105,114,138,146,153],"core":[8,116],"electron":[9,117],"binding":[10,79,118],"energies":[11,80,119],"in":[12,81,95,175],"materials":[13],"and":[14,73,89,126,131,160,178,181],"molecules":[15,122],"at":[16],"a":[17,112,134],"modest":[18],"computational":[19,155],"cost.":[20],"However,":[21],"it":[22],"has":[23],"been":[24,49],"reported":[25,50],"that":[26,165],"whilst":[27],"this":[28,61,142],"works":[30],"well":[31],"for":[32,51,111,141,171],"small":[33,177],"molecules,":[34,180],"its":[35],"accuracy":[36,147],"drops":[37],"off":[38],"dramatically":[39],"when":[40],"larger":[41],"systems":[42,186],"are":[43,94,187],"considered.":[44],"Particularly":[45],"large":[46,179],"errors":[47],"have":[48],"the":[52,63,90,103,106,151,166],"anthrone":[53,68,82],"molecule,":[54],"which":[55],"consists":[56],"25":[58],"atoms.":[59,128],"In":[60,101],"work,":[62],"gas\u2010phase":[64],"photoelectron":[65],"spectrum":[66],"is":[69,109,148,169],"revisited":[70],"both":[71,176],"computationally":[72],"experimentally.":[74],"measured":[76],"C":[77],"1s":[78],"differ":[83],"markedly":[84],"from":[85,120],"previously":[86],"published":[87],"values,":[88],"new":[91],"experimental":[92],"results":[93,152,159],"good":[96],"agreement":[97],"with":[98],"SCF":[99,107,167],"calculations.":[100],"addition,":[102],"performance":[104],"evaluated":[110],"dataset":[113],"44":[115],"medium\u2010sized":[121],"containing":[123],"between":[124],"10":[125],"40":[127],"Both":[129],"SCAN":[130],"B3LYP":[132],"yield":[133],"mean":[135],"absolute":[136],"error":[137],"0.19":[139],"eV":[140],"dataset.":[143],"This":[144],"level":[145],"comparable":[149],"to":[150,183],"previous":[154],"benchmarks.":[156],"Overall,":[157],"these":[158],"general":[161],"theoretical":[162],"considerations":[163],"indicate":[164],"suitable":[170],"modelling":[172],"localized":[173],"excitations":[174],"applications":[182],"other":[184],"extended":[185],"also":[188],"promising.":[189]},"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-04-09T00:00:00"}
