{"id":"W1988944052","doi":"10.1039/c3cp55192j","title":"Substituent effects and local molecular shape correlations","year":2014,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Substituent; Electron density; Series (stratigraphy); Computational chemistry; Electron; Chemistry; Chemical physics; Statistical physics; Physics; Stereochemistry; Quantum mechanics","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":[0.0002366289,0.0002620274,0.0002298124,0.000560648,0.0002267169,0.0003148976,0.0003758115,0.0002150615,0.001956142],"category_scores_gemma":[0.0008657937,0.0001232553,0.0002479004,0.0004535723,0.0005165479,0.0004380495,0.0003370413,0.0003041403,0.0001827069],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002652864,"about_ca_system_score_gemma":0.0001647305,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005421023,"about_ca_topic_score_gemma":0.001083959,"domain_scores_codex":[0.9998764,0.0000233854,0.000004362808,0.00002420605,0.00005293394,0.00001865664],"domain_scores_gemma":[0.9996392,0.0001277578,0.00006476233,0.0000900114,0.00005500167,0.0000233362],"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":[0.0006532383,0.0001140004,0.02527703,0.000279149,0.00009105915,0.0008035601,0.000361101,0.1427865,0.6830607,0.05855675,0.0006372915,0.08737966],"study_design_scores_gemma":[0.00002767718,0.0004407094,0.04734105,0.00001855987,0.00008923056,0.0007602194,0.0001705826,0.6858544,0.2369141,0.02601484,0.002276166,0.00009244416],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.878125,0.0003902396,0.1145339,0.00005436192,0.00001381063,0.00003224872,0.0001857413,0.0002524466,0.006412208],"genre_scores_gemma":[0.9923154,0.0001141679,0.006980957,0.00001272401,0.000003447892,0.00001189584,0.00008840104,0.00001947414,0.0004534837],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001956142,"threshold_uncertainty_score":0.006543934,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004353662203529519,"score_gpt":0.2227665669997123,"score_spread":0.2184129047961828,"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."}}