{"id":"W1989823640","doi":"10.1007/s00894-003-0143-z","title":"Diels?Alder reactivity of benzannulated isobenzofurans as assessed by density functional theory","year":2004,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Lethbridge","funders":"Australian Research Council","keywords":"Heteroatom; Chemistry; Reactivity (psychology); Diels–Alder reaction; Aromaticity; Density functional theory; Computational chemistry; Diene; Transition state; Ring (chemistry); Ethylene; Medicinal chemistry; Organic chemistry; Molecule","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":[0.0005212513,0.0004689141,0.0005611024,0.0005188704,0.0005736817,0.000477006,0.0006149023,0.0006335745,0.00240532],"category_scores_gemma":[0.0004730868,0.0002250094,0.000455571,0.0003472432,0.0003871283,0.0004334472,0.0002765916,0.0006112042,0.0002483002],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007856618,"about_ca_system_score_gemma":0.0003364299,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003875551,"about_ca_topic_score_gemma":0.005509878,"domain_scores_codex":[0.9998475,0.00003987744,0.000003919118,0.00001609359,0.00004577665,0.00004678014],"domain_scores_gemma":[0.9998666,0.00006109614,0.00001723476,0.00001827349,0.0000244727,0.0000123133],"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":[0.001124999,0.0004667588,0.00617084,0.0003590986,0.0001406969,0.000444111,0.0002936654,0.829369,0.0842833,0.05893023,0.001624093,0.01679331],"study_design_scores_gemma":[0.00005990785,0.0003239438,0.001955471,0.00001533596,0.00004085617,0.00003984631,0.00007677515,0.9583113,0.03339434,0.005142683,0.000598583,0.00004081399],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913277,0.0004730812,0.003325302,0.000110549,0.00002368907,0.000008712054,0.0001590871,0.00004782983,0.004524145],"genre_scores_gemma":[0.9981613,0.0002572278,0.0008242069,0.00001538028,0.000004733963,0.00001108218,0.0001390736,0.000007692214,0.0005793371],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003875551,"threshold_uncertainty_score":0.008046567,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01497004868545738,"score_gpt":0.2221806290370742,"score_spread":0.2072105803516169,"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."}}