{"id":"W6901626159","doi":"10.60692/1hx4b-p2723","title":"Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (2Z)-4-benzyl-2-(2,4-dichlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one","year":2019,"lang":"en","type":"article","venue":"Greater South Information System","topic":"Crystal structures of chemical compounds","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"van der Waals force; Density functional theory; Crystal structure; Crystal (programming language); Ring (chemistry); Hydrogen bond; Benzene; Surface (topology)","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":[0.0001889224,0.0004146095,0.000693312,0.000430513,0.0008190782,0.0005919737,0.001080767,0.0009367695,0.005961753],"category_scores_gemma":[0.0003569342,0.000154753,0.0003983756,0.00056989,0.000446711,0.000282874,0.0002325183,0.0006256922,0.0003654705],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001031648,"about_ca_system_score_gemma":0.0007344791,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01370221,"about_ca_topic_score_gemma":0.01484422,"domain_scores_codex":[0.999832,0.00003303989,0.000003888566,0.00001653119,0.00006922721,0.00004523815],"domain_scores_gemma":[0.9998233,0.00008622507,0.00002224336,0.000007793565,0.00004078624,0.00001969258],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002138391,0.001265517,0.02634034,0.001551281,0.0004119763,0.004537567,0.0008708086,0.7370195,0.09471606,0.05033456,0.05126316,0.02955093],"study_design_scores_gemma":[0.0001926522,0.0003375454,0.008043415,0.00002432672,0.00003589799,0.0001311493,0.0003689746,0.9826942,0.004057991,0.002070727,0.002018688,0.00002440592],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9886557,0.0006366791,0.0006559655,0.0006715609,0.00003295605,0.00001342403,0.001036057,0.0001120571,0.008185474],"genre_scores_gemma":[0.9959067,0.0002221927,0.000912725,0.00008818717,0.00001919773,0.00002766545,0.001519584,0.00002784781,0.001275768],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01370221,"threshold_uncertainty_score":0.02724493,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01877671758619036,"score_gpt":0.2227147412722229,"score_spread":0.2039380236860325,"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."}}