{"id":"W1970779139","doi":"10.1063/1.1531104","title":"Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions","year":2003,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":61,"is_retracted":false,"has_abstract":true,"ca_institutions":"Wilfrid Laurier University","funders":"Natural Sciences and Engineering Research Council of Canada; Wilfrid Laurier University","keywords":"Ozonolysis; Diradical; Chemistry; Computational chemistry; Propene; Singlet state; Density functional theory; Photochemistry; Transition state; Ozonide; Chemical physics; Excited state; Physics; Atomic physics; 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":[0.001516408,0.0007781071,0.0009156918,0.001379899,0.000674661,0.0009638848,0.001951714,0.0009672061,0.002319825],"category_scores_gemma":[0.003599279,0.000572695,0.0009936832,0.0005516288,0.0007318329,0.002132138,0.0005780524,0.0009549564,0.0003830799],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001533178,"about_ca_system_score_gemma":0.0009564288,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005233028,"about_ca_topic_score_gemma":0.001961852,"domain_scores_codex":[0.9997054,0.00008045667,0.00002459654,0.00004618851,0.0001016528,0.00004172959],"domain_scores_gemma":[0.9977812,0.001335177,0.0001820422,0.0003585216,0.0002512817,0.00009180294],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001754504,0.0001260987,0.005245318,0.0003720855,0.000111578,0.0002359449,0.00007887638,0.9171593,0.005668005,0.05449786,0.0008742121,0.01545536],"study_design_scores_gemma":[0.00002070266,0.00001545429,0.0007425554,0.00001015698,0.00001346794,0.00002014189,0.00001256356,0.9863585,0.001153641,0.01143571,0.0002012716,0.0000158688],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8259261,0.004551923,0.1455319,0.001312551,0.0003004937,0.0001948882,0.0009057545,0.001338438,0.019938],"genre_scores_gemma":[0.9905206,0.0008887405,0.00752635,0.00004657295,0.00003356611,0.00007623238,0.0002568671,0.00007099916,0.0005801551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005233028,"threshold_uncertainty_score":0.01112407,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01383827062558409,"score_gpt":0.2536378617158246,"score_spread":0.2397995910902405,"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."}}