{"id":"W2077169496","doi":"10.1002/qua.22120","title":"Calibration of new model core potentials for main group elements","year":2009,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Calibration; Core (optical fiber); Group (periodic table); Molecule; Chemistry; SHELL model; Computational chemistry; Physics; Statistical physics; Atomic physics; Quantum mechanics; Optics","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":[0.00006378222,0.0000971843,0.0001809554,0.00001817376,0.0000203491,0.00001368589,0.0002552812,0.00002370991,0.00004386431],"category_scores_gemma":[0.00002053518,0.00009129258,0.0001686818,0.00002902841,0.00002167598,0.0001631714,0.00002572693,0.00009257881,2.41986e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003981384,"about_ca_system_score_gemma":0.00006171042,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002673145,"about_ca_topic_score_gemma":3.558529e-8,"domain_scores_codex":[0.9990512,0.000002396439,0.0004726996,0.00008821752,0.0002812805,0.0001041909],"domain_scores_gemma":[0.9990114,0.00003397849,0.000574322,0.0000663818,0.0002567833,0.00005711136],"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":[0.0001574455,0.0002090484,0.0003754315,0.0000103402,0.0002288786,0.000001298938,0.00007379049,0.007787104,0.9719187,0.01140462,0.003698025,0.004135301],"study_design_scores_gemma":[0.0009251539,0.000033737,0.00002964552,0.00005373703,0.00002859679,0.000002260856,0.0000797283,0.01659275,0.4007705,0.5812781,0.0001235466,0.00008219657],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3626865,0.00004265728,0.6359607,0.0004479134,0.0001202186,0.000052381,0.0001003134,0.000004047833,0.0005852797],"genre_scores_gemma":[0.9918806,0.000004741453,0.00706039,0.00005073349,0.000748139,0.000001378384,0.00004926114,0.000007784254,0.0001969813],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6291941,"threshold_uncertainty_score":0.3722803,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02663802290395976,"score_gpt":0.31687443240023,"score_spread":0.2902364094962702,"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."}}