{"id":"W2092653399","doi":"10.1063/1.1845392","title":"Compact and efficient basis sets of s- and p-block elements for model core potential method","year":2005,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":65,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Basis set; Valence (chemistry); Ionization energy; Chemistry; Valence electron; Gaussian; Basis (linear algebra); Core electron; Atomic orbital; Atomic physics; Basis function; Ionization; Molecular orbital; Electron; Computational chemistry; Physics; Molecule; Mathematics; Ion; Quantum mechanics; Density functional theory; Geometry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001519893,0.0001433235,0.0003394843,0.00001091258,0.00005571672,0.000007177795,0.0001340274,0.00002001074,0.00000211415],"category_scores_gemma":[0.000008459151,0.00009832368,0.0001076701,0.00005565823,0.0001290184,0.00006744859,0.00006616104,0.0001779176,2.109506e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001841295,"about_ca_system_score_gemma":0.00001749017,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000212807,"about_ca_topic_score_gemma":2.405467e-8,"domain_scores_codex":[0.9991818,0.00001406731,0.0003473132,0.00009284671,0.000190724,0.0001732671],"domain_scores_gemma":[0.9990628,0.0002123782,0.0003877376,0.0001068653,0.0001573472,0.00007291943],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002626682,0.0003642904,0.0001525795,0.00004222228,0.000353654,1.021394e-7,0.0006182331,0.1114283,0.8586665,0.002791915,0.001143857,0.02417576],"study_design_scores_gemma":[0.001431853,0.0000578581,0.00002579769,0.0000388311,0.0003030356,0.000003039042,0.0001312404,0.151332,0.6805122,0.1659681,0.00004434979,0.0001517014],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9186206,0.0001118435,0.0806674,0.0001993831,0.00001534042,0.0001139501,0.00007385919,0.000003000206,0.0001946094],"genre_scores_gemma":[0.9853334,0.000007720059,0.014287,0.00003908122,0.0003053505,0.000001083643,0.00000395135,0.00001463221,0.000007782],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1781543,"threshold_uncertainty_score":0.4009523,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02440372185122084,"score_gpt":0.3207752314549797,"score_spread":0.2963715096037589,"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."}}