{"id":"W2038363195","doi":"10.1021/ct300627p","title":"The Nature of Transannular Interactions in E<sub>4</sub>N<sub>4</sub> and E<sub>8</sub><sup>2+</sup> (E = S, Se)","year":2012,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Organic and Molecular Conductors Research","field":"Materials Science","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Teknologiateollisuuden 100-Vuotisjuhlasäätiö; Jyväskylän Yliopisto","keywords":"Chalcogen; Intramolecular force; Intermolecular force; Ring (chemistry); Singlet state; Chemistry; Computational chemistry; Chemical physics; Physics; Crystallography; Molecule; Atomic 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":[0.0001151352,0.0002548909,0.0002133525,0.0002949363,0.0005078129,0.0003181575,0.000589247,0.0003781821,0.006058128],"category_scores_gemma":[0.0002719919,0.0001675708,0.00015311,0.0002510475,0.0004944192,0.0005174929,0.0004793416,0.0003465226,0.0003144631],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004661144,"about_ca_system_score_gemma":0.0002556045,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008969774,"about_ca_topic_score_gemma":0.002632306,"domain_scores_codex":[0.9999487,0.000008652904,0.000002967769,0.00001001676,0.0000143539,0.00001529513],"domain_scores_gemma":[0.9998726,0.00004911732,0.00003307278,0.00001438848,0.0000175907,0.00001321821],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.001067225,0.0004293937,0.02040711,0.001786566,0.0001747572,0.002410504,0.001360208,0.2580177,0.3571689,0.2836416,0.005933467,0.0676026],"study_design_scores_gemma":[0.0001366977,0.0009726504,0.02213658,0.0001068385,0.00008922806,0.001182969,0.002015451,0.7097815,0.1742223,0.07095946,0.01827608,0.0001203177],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9818773,0.0002730921,0.003968985,0.0001021636,0.00001483208,0.000009671177,0.00009788404,0.00005706575,0.01359897],"genre_scores_gemma":[0.995954,0.0001733137,0.001746173,0.00002865236,0.000003399144,0.00002719786,0.0001741574,0.00002110473,0.001871996],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006058128,"threshold_uncertainty_score":0.02026647,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01296428619367195,"score_gpt":0.2818700607768662,"score_spread":0.2689057745831942,"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."}}