{"id":"W2002909676","doi":"10.1002/poc.1398","title":"Thermodynamics of competing oxidation reactions of allyl methyl disulfide by hydrogen peroxide: a first principle molecular computational study on the conformations of allyl methyl disulfide and its oxidized products","year":2008,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Disulfide bond; Sulfoxide; Epoxide; Hydrogen peroxide; Peroxide; Equilibrium constant; Computational chemistry; Medicinal chemistry; Density functional theory; Photochemistry; Organic chemistry; Physical chemistry; Catalysis","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":[0.0006763171,0.0005897018,0.001039079,0.0004479944,0.0007151929,0.0007923518,0.001032038,0.0008659716,0.002677706],"category_scores_gemma":[0.001077992,0.000536687,0.0007469207,0.0004314386,0.0007899292,0.0007383114,0.0004951879,0.0007958634,0.0001559871],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001015867,"about_ca_system_score_gemma":0.0011183,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005944602,"about_ca_topic_score_gemma":0.004697021,"domain_scores_codex":[0.9998872,0.00003296419,0.00000359569,0.00001596641,0.00002497937,0.00003527743],"domain_scores_gemma":[0.999487,0.000355565,0.00003365757,0.00003380271,0.00004765468,0.00004235921],"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":[0.0003197691,0.0001645382,0.003631448,0.0001334829,0.00007274468,0.0002963679,0.00008383625,0.9796901,0.00865887,0.004085077,0.0003931211,0.002470617],"study_design_scores_gemma":[0.00007077561,0.0001486261,0.001067753,0.000006378571,0.00002535533,0.00002124705,0.00004207561,0.9949507,0.00271056,0.0008115048,0.0001337825,0.00001124486],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945938,0.0000964119,0.002635611,0.0001086146,0.00001135991,0.00002448915,0.0002143816,0.00003504642,0.002280318],"genre_scores_gemma":[0.9972574,0.00009917194,0.00173188,0.00002746931,0.000006321502,0.00005660889,0.0002394459,0.00001935286,0.0005624437],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005944602,"threshold_uncertainty_score":0.01182002,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01257155095850884,"score_gpt":0.2455100199703222,"score_spread":0.2329384690118133,"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."}}