{"id":"W2091307900","doi":"10.1139/cjc-2014-0400","title":"Kinetics and mechanism of gas-phase reaction of CF<sub>3</sub>OCH<sub>2</sub>CH<sub>3</sub> (HFE-263) with the OH radical — a theoretical study","year":2014,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"University Grants Commission","keywords":"Chemistry; Reaction rate constant; Hydrogen atom abstraction; Potential energy surface; Transition state theory; Reaction mechanism; Hydrogen atom; Density functional theory; Energy profile; Molecule; Hydrogen; Physical chemistry; Transition state; Activation energy; Computational chemistry; Product (mathematics); Kinetics; Catalysis; Energy (signal processing); Organic chemistry","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":[0.000237888,0.0005163532,0.0002884431,0.0002676019,0.000325831,0.0002432978,0.0005891521,0.0005383603,0.004352822],"category_scores_gemma":[0.0003282943,0.0001661002,0.0004980243,0.0001317755,0.0003470191,0.0005734004,0.000182014,0.0002987233,0.0004804559],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005151002,"about_ca_system_score_gemma":0.0003160703,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00155137,"about_ca_topic_score_gemma":0.0008803361,"domain_scores_codex":[0.9999429,0.00001087809,0.000001679951,0.000009595125,0.00001709607,0.00001791361],"domain_scores_gemma":[0.9998803,0.00006597582,0.00001900471,0.000008222024,0.00001525443,0.00001129099],"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":[0.0007654321,0.0005422693,0.01321215,0.001604474,0.0001990442,0.001745321,0.0004814986,0.3910328,0.50712,0.05691568,0.002240551,0.02414072],"study_design_scores_gemma":[0.0000602712,0.0003655388,0.006782674,0.0000359868,0.00006250756,0.0004596743,0.0001610852,0.856768,0.125544,0.007834675,0.001864186,0.00006141418],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9605027,0.001956496,0.03047022,0.0002801259,0.00006764169,0.00008831281,0.0005156262,0.0002207247,0.005898013],"genre_scores_gemma":[0.9957777,0.0005501306,0.002109144,0.0000227076,0.000007333372,0.00003541694,0.0001421668,0.00001793277,0.001337403],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004352822,"threshold_uncertainty_score":0.01456159,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004580148405582546,"score_gpt":0.2072488700516162,"score_spread":0.2026687216460337,"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."}}