{"id":"W4416144699","doi":"10.1063/5.0294785","title":"cQTP25: A new exchange–correlation functional for core-electron ionization energy","year":2025,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Air Force Office of Scientific Research; Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Ionization; Ionization energy; Orbital-free density functional theory; Electron; Set (abstract data type); Energy (signal processing); Core (optical fiber); Hybrid functional","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001309122,0.000103807,0.0001771109,0.00003777361,0.00008854658,0.00002334858,0.000154462,0.00003424414,0.00007114442],"category_scores_gemma":[0.00001252429,0.00007481356,0.0001906346,0.0003162728,0.00003535182,0.0001497257,0.00002004431,0.0001652693,0.000002645398],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000489352,"about_ca_system_score_gemma":0.000146945,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002796512,"about_ca_topic_score_gemma":5.864187e-7,"domain_scores_codex":[0.9993246,0.00001969626,0.0002590312,0.00007992345,0.0001682958,0.0001484123],"domain_scores_gemma":[0.9992606,0.0001416771,0.0002495999,0.0001135239,0.0001897598,0.00004486235],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0009777836,0.0004296281,0.001928262,0.00002605004,0.0008580422,2.257792e-7,0.000484351,0.008978184,0.4771972,0.3586268,0.08644846,0.06404502],"study_design_scores_gemma":[0.001217925,0.000109203,0.0002507091,0.00006301968,0.0006806467,0.000001220513,0.00009741088,0.01922605,0.4120812,0.5620314,0.004072167,0.00016907],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05956184,0.0001812547,0.9381392,0.0007271798,0.0001849213,0.00006310451,0.000003849552,0.000006901198,0.001131773],"genre_scores_gemma":[0.9966266,0.00001528522,0.0004079827,0.0001659032,0.001829521,0.000003158785,0.0000428585,0.000008768599,0.0008999534],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9377312,"threshold_uncertainty_score":0.3050809,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0108210296704604,"score_gpt":0.2538437533835522,"score_spread":0.2430227237130918,"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."}}