{"id":"W7140896315","doi":"10.1333/s00897102237a","title":"Molecular Orbital Analysis of Diels-Alder Reactions","year":2010,"lang":"en","type":"article","venue":"The Chemical Educator","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Molecular orbital; Work (physics); Gaussian; Product (mathematics); Atomic orbital; Transition state; Interface (matter); Transition state theory","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0003472213,0.0003519205,0.0004448621,0.0010223,0.0008308716,0.0005829433,0.0006957932,0.0003944175,0.006953979],"category_scores_gemma":[0.0004965135,0.0001541223,0.0003498612,0.001555587,0.0002203434,0.0004520227,0.0002028047,0.000504605,0.0004634941],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007990668,"about_ca_system_score_gemma":0.0005407478,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002811971,"about_ca_topic_score_gemma":0.002713474,"domain_scores_codex":[0.9998403,0.00002797581,0.000006754139,0.00001813641,0.00007913354,0.00002769759],"domain_scores_gemma":[0.9997728,0.0001220331,0.0000157327,0.0000276186,0.00004997507,0.00001180161],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0004116852,0.0003635334,0.003440915,0.0007681762,0.00008749465,0.0003605922,0.0002812683,0.70476,0.05602983,0.1814607,0.007254033,0.04478183],"study_design_scores_gemma":[0.00005235925,0.00009498774,0.001398139,0.00001113932,0.00001495038,0.00005248453,0.00009223858,0.9505119,0.02991602,0.01114688,0.006680667,0.00002813246],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8815752,0.0006928248,0.05981173,0.0004157894,0.00007816446,0.0001721629,0.006026044,0.0009380684,0.05029012],"genre_scores_gemma":[0.9308087,0.0004817898,0.06133551,0.00004900303,0.00001099068,0.0001632883,0.003053375,0.000206957,0.003890418],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006953979,"threshold_uncertainty_score":0.02326339,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01114279360609806,"score_gpt":0.2968891716491066,"score_spread":0.2857463780430086,"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."}}