{"id":"W2507005556","doi":"10.1139/cjc-2016-0293","title":"Computational study of the threshold energy for the 1,2-interchange of X and R (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH<sub>2</sub>XCH<sub>2</sub>R","year":2016,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Halogen; Isomerization; Lone pair; Transition state; Hydrocarbon; Basis set; Stereochemistry; Computational chemistry; Crystallography; Medicinal chemistry; Molecule; Density functional theory; Alkyl; Organic chemistry; Catalysis","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":[0.0006886087,0.000731774,0.0009184977,0.0007108976,0.001173715,0.000950313,0.0009468063,0.001585305,0.005550183],"category_scores_gemma":[0.001855316,0.0005572062,0.0006192272,0.0007465059,0.001090318,0.0007164031,0.0005986405,0.001195777,0.0002551159],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001960789,"about_ca_system_score_gemma":0.002286667,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0148386,"about_ca_topic_score_gemma":0.02273507,"domain_scores_codex":[0.99986,0.00003826019,0.000004462837,0.00001849595,0.00002958919,0.00004915298],"domain_scores_gemma":[0.9990072,0.0007748667,0.00005214788,0.00002889122,0.00007657498,0.00006035591],"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":[0.0005121118,0.0002218103,0.004289131,0.000229706,0.0000757134,0.0004633556,0.00009101268,0.9722703,0.001422562,0.01251022,0.002994958,0.004919066],"study_design_scores_gemma":[0.0001303258,0.0001697962,0.001477144,0.00002432725,0.00002759642,0.00003332633,0.0001980697,0.9938331,0.0008700321,0.00269301,0.0005298418,0.00001343842],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9642139,0.0004400392,0.0067554,0.0007052922,0.00005396414,0.00009520936,0.001189704,0.0002584066,0.02628804],"genre_scores_gemma":[0.9891887,0.0001594411,0.007503066,0.0001646547,0.00001291798,0.0001855716,0.0008087492,0.00006306064,0.001913695],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0148386,"threshold_uncertainty_score":0.02950448,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01188593431746781,"score_gpt":0.2117897777790634,"score_spread":0.1999038434615956,"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."}}