{"id":"W2986933978","doi":"10.3390/molecules24224159","title":"A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates","year":2019,"lang":"en","type":"article","venue":"Molecules","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Electrophile; Nucleophile; Regioselectivity; Density functional theory; Medicinal chemistry; Chemistry; Photochemistry; Singlet state; Computational chemistry; Physics; Organic chemistry; Catalysis; Atomic physics","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":[0.0003448157,0.0004979747,0.001161543,0.0005196495,0.0007381267,0.000600757,0.0009243935,0.0008106588,0.003032548],"category_scores_gemma":[0.0004224058,0.0003042348,0.0005549933,0.000411123,0.0005880273,0.0004895721,0.0004157369,0.0008140738,0.0001686643],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000819547,"about_ca_system_score_gemma":0.0009415464,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006255323,"about_ca_topic_score_gemma":0.007570188,"domain_scores_codex":[0.9998879,0.00003156511,0.000002892716,0.000009502615,0.00002686812,0.00004127244],"domain_scores_gemma":[0.9998197,0.0001019798,0.00001680127,0.00001696272,0.00002294905,0.00002162913],"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":[0.0004194606,0.000414537,0.001996437,0.0006698974,0.0001180533,0.001308542,0.0002188458,0.8934557,0.02019821,0.07195541,0.001251842,0.007993192],"study_design_scores_gemma":[0.00008185284,0.0001743455,0.0006082256,0.00001744276,0.00002262981,0.00003562862,0.00007009569,0.9938723,0.001903718,0.002720268,0.0004788029,0.00001481898],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9718077,0.0008918713,0.01067036,0.0004475369,0.00005289161,0.00005713158,0.0002440125,0.00008294769,0.0157456],"genre_scores_gemma":[0.992703,0.0004905229,0.005313381,0.00006127903,0.00001429971,0.00007320708,0.0001485476,0.00001811588,0.001177583],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006255323,"threshold_uncertainty_score":0.01243782,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004815538129696363,"score_gpt":0.205752899045328,"score_spread":0.2009373609156317,"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."}}