{"id":"W2012279747","doi":"10.1063/1.1430255","title":"Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":527,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek; University of Cambridge","keywords":"Atomic orbital; Slater-type orbital; Molecular orbital; Valence (chemistry); STO-nG basis sets; Atomic physics; Ionization; Ionization energy; Physics; Basis set; Kohn–Sham equations; Molecular orbital theory; Orbital overlap; Chemistry; Molecule; Quantum mechanics; Density functional theory; Electron; Ion","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004475462,0.0005884006,0.0003219628,0.0009023714,0.0002877501,0.0007642913,0.001043093,0.0003603842,0.003902926],"category_scores_gemma":[0.00111695,0.0001887958,0.0003380315,0.0007393126,0.000667228,0.0009941619,0.0006954568,0.0004859618,0.0006613942],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003621413,"about_ca_system_score_gemma":0.0004077787,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005025721,"about_ca_topic_score_gemma":0.0004630286,"domain_scores_codex":[0.9997146,0.00006377203,0.00001444641,0.00001888864,0.0001421237,0.0000461127],"domain_scores_gemma":[0.9997827,0.00008005815,0.00002080794,0.00005985868,0.00004620662,0.00001027862],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001518817,0.00004543789,0.002010735,0.0004737553,0.00005722072,0.000204196,0.0002234849,0.4063646,0.02635423,0.5254993,0.001959352,0.03665582],"study_design_scores_gemma":[0.00002154264,0.00009473415,0.00196184,0.00005907086,0.00001697792,0.0001324828,0.0002330754,0.6957901,0.0118658,0.2839386,0.005845827,0.00003996283],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3433882,0.001479517,0.5746988,0.0006604716,0.0002474705,0.0001451647,0.001444677,0.000882887,0.07705289],"genre_scores_gemma":[0.9434187,0.001000326,0.04802233,0.000104497,0.00003235035,0.0001589037,0.000902718,0.0001961791,0.00616403],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003902926,"threshold_uncertainty_score":0.01305652,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008882801233612583,"score_gpt":0.2303787082463061,"score_spread":0.2214959070126936,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}