{"id":"W2334115778","doi":"10.1139/v11-122","title":"Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Reaction rate constant; Fluorine; Hydrogen atom abstraction; Potential energy surface; Physical chemistry; Activation energy; Hydrogen; Energy profile; Atmospheric temperature range; Computational chemistry; Atomic physics; Thermodynamics; Kinetics; Molecule; Energy (signal processing); Organic chemistry; Quantum mechanics; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002031585,0.0003483498,0.0004793125,0.0002476464,0.000459126,0.0002927386,0.0009796984,0.000448747,0.001512956],"category_scores_gemma":[0.0003343984,0.0002293488,0.0003691896,0.000195651,0.0005234323,0.000478528,0.0003830869,0.0004979707,0.00009841328],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007955138,"about_ca_system_score_gemma":0.0005181101,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006064367,"about_ca_topic_score_gemma":0.003372916,"domain_scores_codex":[0.9999213,0.00001296063,0.000001776122,0.00001443078,0.00002604587,0.00002334654],"domain_scores_gemma":[0.9998772,0.00004970545,0.00001678552,0.00001449273,0.0000239921,0.00001780892],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00146248,0.0008943915,0.01584811,0.001220259,0.000376636,0.003049208,0.001739976,0.4191059,0.4788731,0.04853385,0.002268565,0.0266275],"study_design_scores_gemma":[0.0001651994,0.0002897811,0.004877846,0.00001255934,0.00003340314,0.000138231,0.0001028711,0.9579244,0.03437895,0.001242192,0.0007959953,0.00003861183],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9929129,0.0001438354,0.004291799,0.00009058308,0.000009628262,0.00001715736,0.00008152598,0.0000418789,0.002410787],"genre_scores_gemma":[0.9973028,0.0001011107,0.001910718,0.00001286342,0.000003140351,0.00002184391,0.00007571602,0.000008464024,0.0005634649],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006064367,"threshold_uncertainty_score":0.01205814,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02239609270148019,"score_gpt":0.2208029417295042,"score_spread":0.198406849028024,"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."}}