{"id":"W2737105126","doi":"10.1139/cjc-2017-0216","title":"Anharmonic effect of the rate constant of the reactions of CH<sub>3</sub>SCH<sub>2</sub>OO system in high-temperature combustion","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Atmospheric chemistry and aerosols","field":"Earth and Planetary Sciences","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Fundamental Research Funds for the Central Universities; Major Research Plan; National Natural Science Foundation of China","keywords":"Anharmonicity; Chemistry; Reaction rate constant; RRKM theory; Combustion; Transition state theory; Transition state; Thermodynamics; Physical chemistry; Activation energy; Computational chemistry; Atomic physics; Kinetics; Quantum mechanics; Organic chemistry; 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":[0.0004883722,0.0004020444,0.0002620639,0.0002660902,0.0004433769,0.0002584661,0.000598296,0.0003410999,0.003050788],"category_scores_gemma":[0.0008996697,0.000218363,0.0005039186,0.0003229115,0.0004080225,0.0006647747,0.0003705657,0.0007716821,0.0002843132],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004964799,"about_ca_system_score_gemma":0.0005802922,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002672221,"about_ca_topic_score_gemma":0.00224535,"domain_scores_codex":[0.9998552,0.00002522235,0.0000049345,0.00002377565,0.00004216881,0.00004868356],"domain_scores_gemma":[0.9995611,0.0002619096,0.00005409682,0.00004045838,0.00005598912,0.00002639276],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000646163,0.0003006848,0.01931764,0.001507478,0.0002170348,0.001225108,0.0008078447,0.6568043,0.2073699,0.07954417,0.004439686,0.02781998],"study_design_scores_gemma":[0.00003558003,0.0001081622,0.01024596,0.00002438703,0.00007355198,0.0001719876,0.0001487837,0.9121155,0.06954721,0.005812376,0.001645589,0.00007082537],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9373758,0.002252207,0.03690927,0.0004876925,0.0002039547,0.00003967879,0.0004163093,0.0002657054,0.02204943],"genre_scores_gemma":[0.9961927,0.0004451715,0.001838091,0.00003279576,0.00001415294,0.00001842679,0.0001477447,0.00006198597,0.001249006],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003050788,"threshold_uncertainty_score":0.01020586,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005034135259521929,"score_gpt":0.1729692138995475,"score_spread":0.1679350786400256,"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."}}