{"id":"W2811112148","doi":"10.1002/ejic.201800357","title":"Molecular Electrostatic Potential as a Predictor of Supramolecular Synthons in Non‐Hydrogen‐Bonded Systems: Application to Heavier p‐Block Systems","year":2018,"lang":"en","type":"article","venue":"European Journal of Inorganic Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Universiteit Stellenbosch; Natural Sciences and Engineering Research Council of Canada; Cambridge Commonwealth Trust; Canada Research Chairs; National Research Foundation","keywords":"Chemistry; Trifluoromethyl; Intermolecular force; Steric effects; Supramolecular chemistry; Synthon; Hydrogen bond; Crystal structure prediction; Molecule; Non-covalent interactions; Electrostatics; Enthalpy; Crystal engineering; Chemical physics; Computational chemistry; Crystallography; Crystal structure; Stereochemistry; Thermodynamics; Organic chemistry; Physical chemistry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004494235,0.0002960644,0.0004566534,0.0001614928,0.00006765766,0.00007088083,0.0005944878,0.0001047116,0.0001245335],"category_scores_gemma":[0.0002167244,0.0003114514,0.0002669,0.0004923398,0.0001066963,0.00008536905,0.0001063237,0.0005049257,0.00002920925],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000163147,"about_ca_system_score_gemma":0.0001892694,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003348833,"about_ca_topic_score_gemma":0.000001580776,"domain_scores_codex":[0.9974192,0.0001361736,0.001202043,0.0003542578,0.0005110306,0.0003773132],"domain_scores_gemma":[0.9978107,0.00003510519,0.0007461146,0.0005962416,0.0005142311,0.0002975825],"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":[0.0001505134,0.0002322575,0.00009000466,0.000368718,0.0002192628,0.000483043,0.0002751486,0.001030816,0.9968249,0.00001321753,0.0002631026,0.00004897996],"study_design_scores_gemma":[0.0009890605,0.000204922,0.00006566785,0.0009192035,0.0001427417,0.002228536,0.0006930749,0.0005010443,0.9916136,0.000008098009,0.002351403,0.0002826253],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9866564,0.0005708364,0.007027225,0.00006628593,0.0001390055,0.0002401323,0.00004069435,0.00002783061,0.005231645],"genre_scores_gemma":[0.9992107,0.00001930726,0.0001219403,0.0000439644,0.0003280739,0.00001486266,0.00002126825,0.00008442863,0.0001554759],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01255433,"threshold_uncertainty_score":0.9999338,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002860708978425747,"score_gpt":0.2099593485098833,"score_spread":0.2070986395314576,"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."}}