{"id":"W2314249053","doi":"10.1139/cjc-2012-0323","title":"The role of the Lewis acid−base properties in the supramolecular association of 1,2,5-chalcogenadiazoles","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Chemistry; Chalcogen; Supramolecular chemistry; Natural bond orbital; Lewis acids and bases; Covalent bond; Chemical physics; Crystallography; Molecule; Non-covalent interactions; Electron localization function; Computational chemistry; Electron; Density functional theory; Hydrogen bond; Crystal structure; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"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":[0.0001267141,0.0001078812,0.0001903794,0.0002142255,0.000212201,0.0002988711,0.000170695,0.0001201667,0.0007226022],"category_scores_gemma":[0.0001936977,0.00009141193,0.0000746206,0.00015668,0.0002952872,0.0001988969,0.0002123135,0.0001758954,0.00009300818],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001989146,"about_ca_system_score_gemma":0.0001524218,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008453437,"about_ca_topic_score_gemma":0.001513306,"domain_scores_codex":[0.9999593,0.000008709509,0.000001941928,0.000004543873,0.00001248027,0.00001297822],"domain_scores_gemma":[0.9999394,0.00002434939,0.00001079698,0.000004686065,0.000006814127,0.00001392847],"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":[0.0001805971,0.0000234696,0.002292688,0.00007625887,0.00001471316,0.0002555348,0.0001501697,0.002585321,0.988605,0.001433048,0.00003955665,0.004343631],"study_design_scores_gemma":[0.00002677185,0.0004324273,0.01904098,0.000009547024,0.00004192822,0.0002521838,0.0002610454,0.01777322,0.9600443,0.0008387853,0.001258058,0.0000208517],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9990125,0.00007766185,0.0003698266,0.000009746484,0.000001293401,0.000002057035,0.000008805559,0.000006815384,0.0005113825],"genre_scores_gemma":[0.9996779,0.00005263025,0.0001198249,0.000003395999,5.40592e-7,0.000001367382,0.000009369342,0.000001178273,0.0001338551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008453437,"threshold_uncertainty_score":0.002417386,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00455910730552855,"score_gpt":0.167927599707152,"score_spread":0.1633684924016234,"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."}}