{"id":"W2128376464","doi":"10.1080/00268970050032819","title":"Density functional theory predictions for small radicals containing boron and aluminium: broken symmetry problems and solutions","year":2000,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"","keywords":"Symmetry (geometry); Chemistry; Spectral line; Atomic orbital; Symmetry breaking; Hartree–Fock method; Boron; Asymmetry; Density functional theory; Molecular physics; Computational chemistry; Atomic physics; Physics; Quantum mechanics; Electron; Geometry; Mathematics","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":[0.00008381397,0.0001849575,0.0002169477,0.00001397333,0.000388325,0.00003256215,0.00005496445,0.00003837563,0.00001991215],"category_scores_gemma":[0.000008209347,0.0001927165,0.00008967376,0.0000794993,0.0002241399,0.0001018558,0.00007306338,0.0001570818,0.000003496541],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002187969,"about_ca_system_score_gemma":0.00002246058,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001966766,"about_ca_topic_score_gemma":9.185943e-7,"domain_scores_codex":[0.9990809,0.00003278455,0.0001604014,0.0003285593,0.0001018381,0.000295509],"domain_scores_gemma":[0.9994564,0.0001592995,0.00005729575,0.000162621,0.00006675216,0.00009763713],"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":[0.0002018324,0.0006930743,0.004426871,0.0001287037,0.001240087,0.000002154439,0.001009402,0.007955628,0.06007802,0.789703,0.0009980057,0.1335632],"study_design_scores_gemma":[0.001395869,0.000128228,0.001615069,0.00004690951,0.0002602674,0.000002217914,0.0002361629,0.003236952,0.01120796,0.9789663,0.00248536,0.0004187005],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3834827,0.0003899148,0.6111757,0.0001273087,0.00004618665,0.0004126265,0.0001211891,0.00005928531,0.004185096],"genre_scores_gemma":[0.9972167,0.00001581903,0.001921082,0.0001108754,0.0002860301,0.000130657,0.00008980232,0.00002886267,0.0002001756],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6137339,"threshold_uncertainty_score":0.7858751,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01653742180891156,"score_gpt":0.2216465040776674,"score_spread":0.2051090822687558,"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."}}