{"id":"W2102097722","doi":"10.1021/jp050223h","title":"A Theoretical Comparison of Lewis Acid vs Bronsted Acid Catalysis for <i>n-</i>Hexane → Propane + Propene","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Ionic liquids properties and applications","field":"Chemical Engineering","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"","keywords":"Lewis acids and bases; Chemistry; Carbenium ion; Brønsted–Lowry acid–base theory; Catalysis; Propene; Hydride; Lewis acid catalysis; Carbocation; Computational chemistry; Acid catalysis; Photochemistry; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003542826,0.0006005768,0.0007076049,0.0005138225,0.0005777257,0.000729201,0.000980485,0.000855231,0.00558037],"category_scores_gemma":[0.0008410909,0.000343336,0.0005843391,0.0003324749,0.0006348711,0.0008089838,0.0003888408,0.0006014001,0.0003837057],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008429066,"about_ca_system_score_gemma":0.0006998135,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003617146,"about_ca_topic_score_gemma":0.005771314,"domain_scores_codex":[0.9998715,0.00002357419,0.000003705613,0.00001269374,0.00004677818,0.00004184046],"domain_scores_gemma":[0.9997026,0.0001930228,0.0000215746,0.00002257827,0.00003448789,0.0000257171],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0004314734,0.0002393396,0.002632009,0.001194617,0.0000915628,0.0007881909,0.0001555426,0.8283561,0.01852801,0.1339014,0.001664233,0.01201756],"study_design_scores_gemma":[0.00007295507,0.000222668,0.0007579098,0.00002777648,0.00002944895,0.00008939367,0.00009917887,0.9818407,0.003957791,0.01204818,0.0008333301,0.00002070586],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8847351,0.002170139,0.02678804,0.0008450017,0.000173557,0.0001493017,0.0007934257,0.0001612825,0.08418416],"genre_scores_gemma":[0.9932677,0.0007329548,0.003599046,0.00007570835,0.00001587562,0.00009753944,0.0002205613,0.0000299617,0.001960816],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00558037,"threshold_uncertainty_score":0.01866817,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0124698368460259,"score_gpt":0.2634906602888273,"score_spread":0.2510208234428014,"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."}}