{"id":"W4405538309","doi":"10.1139/cjc-2024-0142","title":"Conflicting findings in pyrrolo[1,2-<i>d</i>]tetrazoles: a computational study","year":2024,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Synthesis of Tetrazole Derivatives","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Computational chemistry; Stereochemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004596326,0.000493094,0.001359633,0.0005853578,0.0006806695,0.0009652637,0.00152506,0.001496899,0.003752537],"category_scores_gemma":[0.001107423,0.0002732482,0.0008080343,0.0009460891,0.0004240454,0.0006319053,0.0003925388,0.0008196024,0.0003097972],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005869642,"about_ca_system_score_gemma":0.0008479733,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007569894,"about_ca_topic_score_gemma":0.01055853,"domain_scores_codex":[0.9998685,0.00003328703,0.000007764613,0.0000157923,0.00003390612,0.00004075877],"domain_scores_gemma":[0.9992883,0.0004857369,0.00004455815,0.00005551272,0.00008965081,0.00003627869],"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":[0.0004001531,0.0003929067,0.006136188,0.001338536,0.0002428758,0.0008562455,0.0001513029,0.9504482,0.006332327,0.01933539,0.003297953,0.01106799],"study_design_scores_gemma":[0.0001496527,0.0002239316,0.001575992,0.00005715614,0.0001056586,0.00007541373,0.0001626701,0.9895712,0.00242801,0.00339165,0.002238783,0.00001986937],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9681379,0.001457655,0.007163728,0.00099014,0.00008409995,0.00005374395,0.001739575,0.0001774135,0.02019582],"genre_scores_gemma":[0.9871497,0.0009094165,0.008654568,0.0002914077,0.00003547707,0.0001207639,0.00132223,0.00007507331,0.001441287],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007569894,"threshold_uncertainty_score":0.01505166,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01378287348766338,"score_gpt":0.2689491392037219,"score_spread":0.2551662657160585,"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."}}