{"id":"W1949300421","doi":"10.1139/v2012-087","title":"DFT/B3LYP Study of the Substituent Effects on the Reaction Enthalpies of the Antioxidant Mechanisms of Sesamol Derivatives in the Gas phase and water","year":2012,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Army Research Office","keywords":"Chemistry; Enthalpy; Proton affinity; Bond-dissociation energy; Substituent; Sesamol; Standard enthalpy of formation; HOMO/LUMO; Electron affinity (data page); Dissociation (chemistry); Hammett equation; Ionization energy; Polar effect; Computational chemistry; Standard enthalpy change of formation; Physical chemistry; Medicinal chemistry; Thermodynamics; Ionization; Molecule; Protonation; Organic chemistry; Antioxidant; Reaction rate constant; Kinetics","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":[0.0001591155,0.000598945,0.0004828334,0.0002772168,0.0003792676,0.0001678946,0.0005626343,0.0003557534,0.002778916],"category_scores_gemma":[0.0003146758,0.0001634873,0.0003879796,0.0003172226,0.0002449291,0.0003204266,0.0002269111,0.0005739752,0.0003269478],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003133941,"about_ca_system_score_gemma":0.0003369549,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002682502,"about_ca_topic_score_gemma":0.003073638,"domain_scores_codex":[0.9999211,0.0000110521,0.000002835665,0.00001044784,0.00003467495,0.00001991929],"domain_scores_gemma":[0.9998606,0.00008257636,0.00001088022,0.00001316964,0.00002357078,0.000009145485],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00129082,0.0003900156,0.006544332,0.003045347,0.0003052568,0.002342865,0.0006459881,0.2866975,0.6258661,0.02474556,0.002382524,0.04574376],"study_design_scores_gemma":[0.0001131542,0.0008120995,0.009065048,0.00007484647,0.0001339808,0.0002730706,0.000314767,0.7432773,0.2381008,0.004075395,0.003682734,0.00007682928],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9831138,0.001703384,0.00823932,0.0001116689,0.00004959706,0.00003053201,0.0005147489,0.0001042605,0.006132805],"genre_scores_gemma":[0.9964014,0.000627221,0.001842233,0.00002052984,0.000007936442,0.00003066079,0.0002633995,0.00002740271,0.0007791708],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002778916,"threshold_uncertainty_score":0.009296417,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01261193817370627,"score_gpt":0.2243290494082043,"score_spread":0.2117171112344981,"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."}}