{"id":"W3041709154","doi":"10.1140/epjd/e2020-10125-5","title":"On the electronic structure of methyl butyrate and methyl valerate","year":2020,"lang":"en","type":"article","venue":"The European Physical Journal D","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"Fundação para a Ciência e a Tecnologia; National Research Council Canada; Canadian Light Source; Natural Sciences and Engineering Research Council of Canada; Grand Équipement National De Calcul Intensif; Western Economic Diversification Canada; Agence Nationale de la Recherche; Ministère de l'Enseignement Supérieur et de la Recherche; Aarhus Universitet; Université de Lille; European Commission; Canadian Institutes of Health Research; University of Saskatchewan","keywords":"Valerate; Butyrate; Chemistry; Materials science; Organic 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":[],"consensus_categories":[],"category_scores_codex":[0.0001356017,0.0001828973,0.0002358456,0.000007599241,0.0002426569,0.00004162938,0.0003526045,0.000006344698,0.00001997043],"category_scores_gemma":[0.00002703923,0.00008836727,0.0001337842,0.000135482,0.0001865416,0.00006773555,0.0001655604,0.0008153408,0.00002133799],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009415597,"about_ca_system_score_gemma":0.00001478352,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001216887,"about_ca_topic_score_gemma":3.785112e-8,"domain_scores_codex":[0.9988511,0.0003577019,0.0001790189,0.0001591279,0.0001956129,0.0002574697],"domain_scores_gemma":[0.9991229,0.0003589693,0.0001962255,0.000172537,0.00006079026,0.00008863048],"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":[0.00006022863,0.00006506941,0.00002393563,0.000007758651,0.0003795117,0.000002290808,0.001615054,0.001263868,0.824918,0.1538967,0.001501344,0.01626618],"study_design_scores_gemma":[0.0003482813,0.0001692684,0.0001575593,0.00001734435,0.0000912926,0.000001454838,0.0002889343,0.0001817203,0.1678983,0.8297367,0.0009514091,0.000157721],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9732957,0.0001189242,0.001242841,0.003206958,0.00003174554,0.0001046799,0.0000318586,0.00001432439,0.02195294],"genre_scores_gemma":[0.9980659,0.00001269857,0.00002996879,0.0004505887,0.001352962,6.272945e-7,0.000001272787,0.00003079145,0.00005513871],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.67584,"threshold_uncertainty_score":0.3603513,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01178013680597156,"score_gpt":0.2362914474973775,"score_spread":0.224511310691406,"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."}}