{"id":"W2003022101","doi":"10.1021/jo010280g","title":"Competition between Diradical Stepwise and Concerted Mechanisms in Chalcogeno-Diels−Alder Reactions:  A Density Functional Study","year":2001,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Diradical; Diels–Alder reaction; Alder; Density functional theory; Competition (biology); Chemistry; Ecology; Computational chemistry; Biology; Organic chemistry; Catalysis; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001989027,0.0001289608,0.00025024,0.00001481233,0.0001188697,0.00001190733,0.000112113,0.00003108664,0.0003256797],"category_scores_gemma":[0.00001901461,0.00009776556,0.0000474131,0.0001448724,0.00008406054,0.00009018021,0.00008079687,0.0004076534,0.000002980221],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007069531,"about_ca_system_score_gemma":0.00003737508,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001545162,"about_ca_topic_score_gemma":0.000002300187,"domain_scores_codex":[0.9991604,0.00003699237,0.0003318851,0.0001108478,0.0002141864,0.0001456587],"domain_scores_gemma":[0.9992806,0.0001770334,0.0002416377,0.0001260261,0.0001046443,0.00007001741],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000232619,0.0009118624,0.1054563,0.00002722736,0.0005943126,0.00002272564,0.001055644,0.00008038818,0.8895519,0.0002694072,0.0001149395,0.001682723],"study_design_scores_gemma":[0.01171335,0.0004896128,0.1543987,0.0003176647,0.001100207,0.0003808473,0.02809687,0.00008152991,0.4957412,0.3061585,0.0005015011,0.001020067],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9903051,0.00006805368,0.008766416,0.0002827758,0.00003479298,0.00008379977,0.000004013228,0.000007551546,0.0004474715],"genre_scores_gemma":[0.9993675,0.00002081787,0.00006626754,0.00001605096,0.0004294341,0.000002043742,0.000004835721,0.00001232159,0.00008073156],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3938107,"threshold_uncertainty_score":0.3986764,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01742393178911839,"score_gpt":0.2433970519230101,"score_spread":0.2259731201338917,"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."}}