{"id":"W2027780335","doi":"10.1139/v04-082","title":"Transition state dynamics and a QM/MM model for the Cl<sup></sup> + C<sub>2</sub>H<sub>5</sub>Cl S<sub>N</sub>2 reaction","year":2004,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Transition state theory; Molecular dynamics; Transition state; Reaction dynamics; Hydrogen atom; RRKM theory; Substituent; Dynamics (music); Computational chemistry; Atom (system on chip); Molecule; Atomic physics; Physical chemistry; Kinetics; Reaction rate constant; Stereochemistry; Quantum mechanics; Physics; Catalysis; Group (periodic table)","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000252585,0.0003775043,0.0004385899,0.00006566045,0.000536632,0.000134458,0.000236721,0.0001568488,0.000007206914],"category_scores_gemma":[0.00003149674,0.0003375094,0.0003232814,0.0001774146,0.0002355207,0.0002777596,0.00001833762,0.0007130326,0.000003218372],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005659302,"about_ca_system_score_gemma":0.0008001187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002683005,"about_ca_topic_score_gemma":0.0009590715,"domain_scores_codex":[0.9981402,0.00001854747,0.0005873198,0.0003327903,0.0002507188,0.0006704748],"domain_scores_gemma":[0.9984223,0.0001061292,0.0003563013,0.0002325089,0.0002429153,0.0006398726],"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":[0.0001338758,0.00005918694,0.0001049407,0.00008720472,0.000294287,0.00001897348,0.001039167,0.01124206,0.9770037,0.0001897692,0.0007226261,0.009104185],"study_design_scores_gemma":[0.001431112,0.00006267749,0.000100395,0.0001733837,0.0002019749,0.00006943001,0.001091947,0.0270683,0.9597722,0.009523042,0.0001271472,0.0003784116],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9800072,0.0004246455,0.01684895,0.001715526,0.00009489413,0.0002018553,0.000449016,0.00001476606,0.0002431998],"genre_scores_gemma":[0.9986712,0.0002164965,0.00008609617,0.0001725445,0.0006691521,0.00002873836,0.00009105354,0.00005277497,0.00001194277],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01866405,"threshold_uncertainty_score":0.9999077,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007231801132290802,"score_gpt":0.2058021203655549,"score_spread":0.1985703192332641,"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."}}