{"id":"W1980403966","doi":"10.1139/v05-160","title":"Elimination reactions Calculation of rate constants from equilibrium constants and distortion energies by means of no barrier theory","year":2005,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Halide; Alkyl; Alkene; Reaction rate constant; Equilibrium constant; Elimination reaction; Computational chemistry; Proton; Physical chemistry; Carbon fibers; Photochemistry; Thermodynamics; Medicinal chemistry; Organic chemistry; Kinetics; Catalysis","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002436236,0.0001462967,0.0002779349,0.00005427527,0.00004476161,0.00001908529,0.0001310133,0.0002011367,0.00167541],"category_scores_gemma":[0.0008043442,0.0001569508,0.00009259731,0.00008000272,0.0002551005,0.000234153,0.00001086637,0.0002298671,0.000001469361],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003178208,"about_ca_system_score_gemma":0.0005518203,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003959083,"about_ca_topic_score_gemma":0.0001757372,"domain_scores_codex":[0.9987521,0.00002433846,0.0006705488,0.0001531486,0.0002213488,0.000178477],"domain_scores_gemma":[0.998004,0.0002254671,0.0007482071,0.0001827186,0.0004404942,0.0003990719],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007521394,0.00002029912,0.0003367971,0.00007829133,0.00006354682,0.000004655419,0.0001667848,0.00004765917,0.9969162,0.00006402603,0.000576996,0.001649496],"study_design_scores_gemma":[0.000601833,0.000008948267,0.00008945695,0.0001958333,0.00006906264,0.0000352756,0.0004169061,0.0001826392,0.9944488,0.0005013652,0.003320064,0.0001298138],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9921727,0.0005277026,0.0004088246,0.0001023802,0.00008871923,0.00002494348,0.0004820645,0.00000730787,0.006185381],"genre_scores_gemma":[0.9986275,0.00005515325,0.0002192936,0.00001946049,0.0001443279,0.000001305166,0.00007631735,0.000017933,0.0008387394],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006454793,"threshold_uncertainty_score":0.9992372,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006569824636854011,"score_gpt":0.208543278834106,"score_spread":0.201973454197252,"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."}}