{"id":"W2041967299","doi":"10.1016/j.theochem.2009.12.013","title":"Predicting the quality of leaving groups in organic chemistry: Tests against experimental data","year":2010,"lang":"en","type":"article","venue":"Journal of Molecular Structure THEOCHEM","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Solvolysis; Reactivity (psychology); Leaving group; Chemistry; Halogen; Quality (philosophy); Work (physics); Organic chemistry; Hydrolysis; Thermodynamics; Epistemology; Catalysis; Medicine; Philosophy","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0006512374,0.0002083373,0.0003604489,0.00003017712,0.00004312506,0.00003342849,0.001227717,0.000226062,0.001158135],"category_scores_gemma":[0.001825392,0.0001532165,0.0001198224,0.0001683648,0.0001102899,0.0001395992,0.0003588203,0.001348305,4.710687e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008064944,"about_ca_system_score_gemma":0.0001190961,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009762442,"about_ca_topic_score_gemma":0.0000100507,"domain_scores_codex":[0.9980894,0.00004027228,0.0007809948,0.0002487234,0.000615635,0.0002249166],"domain_scores_gemma":[0.9976763,0.0002167008,0.0009243742,0.0009416239,0.0001335625,0.0001074605],"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":[0.00005730895,0.00006806487,0.0008086642,0.00006558971,0.00005195348,0.00002641938,0.0002692367,0.00001088558,0.9977484,0.00008764607,0.00001054552,0.0007952221],"study_design_scores_gemma":[0.0006879943,0.000009349576,0.0001945374,0.00007887821,0.00002678443,0.0002043948,0.0009796817,0.0001234163,0.9963655,0.001101254,0.00008830443,0.0001399281],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998282,0.0002185823,0.00007289414,0.0001025155,0.0001432637,0.00004393461,0.00003666473,0.00001408971,0.001086084],"genre_scores_gemma":[0.9985549,0.000006588175,0.001044361,0.0000509544,0.0002709427,7.734997e-7,0.00002394145,0.00003239027,0.00001512758],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001382987,"threshold_uncertainty_score":0.999755,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01431210078034795,"score_gpt":0.2910231960811553,"score_spread":0.2767110953008074,"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."}}