{"id":"W2770551442","doi":"10.5539/mas.v11n12p1","title":"Modeling the Structures and Electronic Properties of Uracil and Thymine in Gas Phase and Water","year":2017,"lang":"en","type":"article","venue":"Modern Applied Science","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Thymine; Uracil; Molecule; Ionization energy; Chemistry; Density functional theory; HOMO/LUMO; Bond length; Dipole; Electron affinity (data page); Physical chemistry; Computational chemistry; Ionization; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001239284,0.0003659818,0.0004923783,0.000277613,0.0004089185,0.000462128,0.0008149081,0.001061967,0.001983048],"category_scores_gemma":[0.0003751345,0.0002601086,0.000418571,0.0005383042,0.0003363873,0.0007386964,0.0002746342,0.0003984591,0.0002279489],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007325952,"about_ca_system_score_gemma":0.0007877936,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008760695,"about_ca_topic_score_gemma":0.005585386,"domain_scores_codex":[0.9999299,0.00001192056,0.000002057089,0.00001290928,0.00002021159,0.00002300788],"domain_scores_gemma":[0.9998959,0.00005696294,0.00001251827,0.000007508328,0.00001754332,0.000009515787],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00006617186,0.00005400744,0.001940301,0.0001492942,0.00002323622,0.0002998127,0.00006894836,0.9739771,0.00972684,0.009125138,0.0002699147,0.004299136],"study_design_scores_gemma":[0.00001866506,0.00005057129,0.0006001127,0.000009181443,0.00001106072,0.00003952048,0.00005524918,0.9937015,0.002210147,0.002610988,0.000682982,0.000009974111],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9447194,0.001226114,0.03888119,0.0003058162,0.00004194246,0.00006427746,0.0007245836,0.0001102411,0.01392645],"genre_scores_gemma":[0.9856618,0.00052062,0.01096856,0.00005249638,0.00001033066,0.00008378598,0.0004545022,0.00004077278,0.002207136],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008760695,"threshold_uncertainty_score":0.0174194,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01228810874961138,"score_gpt":0.2400338927294107,"score_spread":0.2277457839797993,"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."}}