{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.007299626,0.001164041,0.0005517601,0.001089953,0.000398585,0.00105632,0.00122145,0.001322357,0.001665192],"category_scores_gemma":[0.01625388,0.0003517165,0.0007517418,0.0008272348,0.00085255,0.001763735,0.0005694404,0.0008172246,0.0007308397],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005197669,"about_ca_system_score_gemma":0.0006293353,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003676234,"about_ca_topic_score_gemma":0.00442207,"domain_scores_codex":[0.9986269,0.0005895532,0.0001147787,0.000318068,0.0002796394,0.00007099899],"domain_scores_gemma":[0.9734056,0.0212989,0.00137652,0.001949088,0.001656272,0.0003135815],"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":[0.006441914,0.001210907,0.2057591,0.000788309,0.0006410845,0.0001895152,0.0001258355,0.6393539,0.03196172,0.001016337,0.002039424,0.1104719],"study_design_scores_gemma":[0.0001707848,0.0009431082,0.01131414,0.00003351254,0.0001696471,0.00007279728,0.00006270074,0.9446815,0.03981981,0.001888039,0.0008130078,0.00003085048],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9678945,0.0009476202,0.02751,0.0001642015,0.00003636512,0.00006133961,0.001579036,0.0007220838,0.001084876],"genre_scores_gemma":[0.9853328,0.0002156452,0.01199198,0.00003698544,0.00001240324,0.00001805282,0.002119268,0.00005546064,0.0002173305],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007299626,"threshold_uncertainty_score":0.03860462,"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."}}