{"id":"W2023476524","doi":"10.1002/poc.763","title":"Reactions of carbocations with water and azide ion: calculation of rate constants from equilibrium constants and distortion energies using No Barrier Theory","year":2004,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Reaction rate constant; Azide; Equilibrium constant; Carbocation; Solvation; Physical chemistry; Computational chemistry; Thermodynamics; Ion; Photochemistry; Organic chemistry; 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":[],"consensus_categories":[],"category_scores_codex":[0.0001150744,0.0001657587,0.0003700398,0.00002405437,0.00004532432,0.00001690398,0.00008053597,0.0001117756,0.0002358774],"category_scores_gemma":[0.0001906099,0.0001260405,0.00007754211,0.00008661496,0.0003045213,0.0002102768,0.00004801153,0.0002499703,5.226235e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001619464,"about_ca_system_score_gemma":0.0001766593,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002083447,"about_ca_topic_score_gemma":0.000001252214,"domain_scores_codex":[0.9988917,0.00001775627,0.0004979479,0.0001807028,0.0002732516,0.0001387102],"domain_scores_gemma":[0.9986094,0.0001976841,0.0005334981,0.000185876,0.0003315297,0.0001420416],"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":[0.0002077424,0.0001265897,0.0001484063,0.0001328354,0.0001222997,0.000005866812,0.0002999081,0.0001386452,0.9986407,0.00009748061,0.000001434447,0.00007804567],"study_design_scores_gemma":[0.001203997,0.00002990386,0.00008177816,0.00031362,0.000218342,0.00008334741,0.0003909193,0.0001434468,0.9947804,0.002590394,0.0000289194,0.0001348861],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985457,0.00009339397,0.0008594914,0.00003737194,0.00003553216,0.00002893291,0.00004662222,0.00001090487,0.0003420271],"genre_scores_gemma":[0.9993908,0.0000290165,0.0002652542,0.000005666332,0.0002006043,8.182675e-7,0.00001838728,0.00002203599,0.0000673742],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003860299,"threshold_uncertainty_score":0.5139781,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007267104981010101,"score_gpt":0.2235801634129582,"score_spread":0.2163130584319481,"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."}}