{"id":"W2045609199","doi":"10.1016/s0009-2614(02)00253-1","title":"Consequences of accidental degeneracy within density functional theory: the enigmatic structure of boron nitrosyl","year":2002,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Degeneracy (biology); Density functional theory; Accidental; Boron; Computational chemistry; Chemical physics; Chemistry; Materials science; Physics; Biology; Bioinformatics; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003557015,0.0004740813,0.00187682,0.001760925,0.003073933,0.002502807,0.002825128,0.0036212,0.002950741],"category_scores_gemma":[0.007667445,0.0006394595,0.000586511,0.0008929669,0.007643338,0.006105433,0.002724289,0.003722522,0.0004427685],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00103928,"about_ca_system_score_gemma":0.00119213,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001121746,"about_ca_topic_score_gemma":0.001368597,"domain_scores_codex":[0.9987321,0.0004124102,0.00005873269,0.0001163728,0.0004666087,0.000213789],"domain_scores_gemma":[0.9982002,0.0006546115,0.0001526032,0.0006161402,0.000194403,0.0001820783],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00005228142,0.00002223315,0.0002205478,0.00005192277,0.000007660406,0.00009242642,0.0001217184,0.002173938,0.0006280377,0.9911078,0.002052897,0.00346856],"study_design_scores_gemma":[0.000008737068,0.000004484745,0.00004027961,0.000007486807,0.000001484202,0.00003132393,0.00002015836,0.007630959,0.0001129366,0.9918547,0.0002822016,0.000005278086],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6398923,0.006955294,0.1937712,0.044907,0.002622067,0.00008707638,0.0005601884,0.001158058,0.1100468],"genre_scores_gemma":[0.9741409,0.001403308,0.01771726,0.002478266,0.0005471135,0.00007688221,0.0001940979,0.0002122689,0.003229896],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0036212,"threshold_uncertainty_score":0.01881152,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008819478154479974,"score_gpt":0.1881813513171075,"score_spread":0.1793618731626275,"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."}}