{"id":"W4255793779","doi":"10.13179/canchemtrans.2016.04.01.0268","title":"Molecular Investigation and Characterization of 5-(3-bromo-4-fluorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione: A Molecular Orbital Approach","year":2016,"lang":"en","type":"article","venue":"Canadian Chemical Transactions","topic":"Synthesis and Characterization of Heterocyclic Compounds","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"","keywords":"Pyrimidine; Molecular orbital; Characterization (materials science); Computational chemistry; Chemistry; Stereochemistry; Materials science; Molecule; Nanotechnology; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006556034,0.0002455792,0.0002970113,0.0001697332,0.000100444,0.00004576234,0.0001840823,0.0002503748,0.0007291865],"category_scores_gemma":[0.00004143154,0.0002282506,0.0001328106,0.0002052357,0.00017775,0.0002371891,0.000009233259,0.0001385979,0.000007347795],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001612092,"about_ca_system_score_gemma":0.0001697364,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009255119,"about_ca_topic_score_gemma":0.0001164111,"domain_scores_codex":[0.9985224,0.00002675602,0.000460947,0.0004292807,0.0002291729,0.0003314544],"domain_scores_gemma":[0.9988347,0.00005366634,0.0001397376,0.0003355191,0.0001086644,0.0005276703],"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":[0.0000114239,0.00003764946,0.0001866902,0.00007455126,0.00006049015,0.00000766015,0.00009793189,0.000002944076,0.994794,0.0002304562,0.000007848246,0.004488316],"study_design_scores_gemma":[0.0004283987,0.000008928158,0.0004471016,0.0001014487,0.00008557344,0.00005580144,0.0000358761,0.0002332604,0.9971727,0.0001421474,0.000998556,0.0002902595],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9821601,0.00005734484,0.01501361,0.0009031081,0.00005170363,0.0001090439,0.0002718623,0.00006529566,0.001367949],"genre_scores_gemma":[0.9988739,0.00003489987,0.0004530139,0.0001138601,0.00005167565,0.00006032476,0.0002112041,0.00004745332,0.0001536864],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01671379,"threshold_uncertainty_score":0.9307791,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009742568474952812,"score_gpt":0.1877958394393561,"score_spread":0.1780532709644033,"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."}}