{"id":"W4388763397","doi":"10.26434/chemrxiv-2023-vcmcl","title":"SWERN Oxidation. Transition State Theory is OK","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Chemical Reactions and Isotopes","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"University of Toronto; Imperial College London","keywords":"Kinetic isotope effect; Intramolecular force; Transition state; Chemistry; Transition state theory; Valence (chemistry); Thermodynamics; Statistical physics; Computational chemistry; Deuterium; Physics; Quantum mechanics; Reaction rate constant; Stereochemistry; Kinetics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":["insufficient_payload"],"category_scores_codex":[0.0006408712,0.0003310743,0.0003447625,0.0001217144,0.0001684838,0.00004798354,0.000330476,0.000758717,0.004029613],"category_scores_gemma":[0.0001004651,0.000332343,0.0002683045,0.000173364,0.000180173,0.0000768354,0.0002144709,0.001826379,0.001614446],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000122485,"about_ca_system_score_gemma":0.0001219168,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002839017,"about_ca_topic_score_gemma":0.000004992509,"domain_scores_codex":[0.9982976,0.0001668955,0.0004057124,0.0005767551,0.0001668166,0.0003862293],"domain_scores_gemma":[0.9986856,0.0004172902,0.0001756532,0.000391765,0.0001249451,0.0002047559],"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":[0.0007817283,0.0009957487,0.0008031201,0.001119124,0.001702306,0.0001052492,0.007242864,0.001647129,0.7047796,0.002152048,0.2222861,0.05638498],"study_design_scores_gemma":[0.000717702,0.00002382593,0.0005486137,0.00008040466,0.000307275,0.00000652778,0.0001330551,0.001349621,0.6856554,0.06026427,0.2503744,0.000538922],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.980322,0.000638871,0.002114449,0.004492573,0.002670492,0.0006192067,0.0001624558,0.0005707982,0.008409153],"genre_scores_gemma":[0.9730654,0.002498065,0.0001748132,0.003379594,0.0006838678,0.0002630179,0.0006306557,0.00009116454,0.01921342],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05811222,"threshold_uncertainty_score":0.9999129,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1567871699677051,"score_gpt":0.4362992064583204,"score_spread":0.2795120364906153,"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."}}