{"id":"W2328056142","doi":"10.1021/ic400652b","title":"DFT Study of Uranyl Peroxo Complexes with H<sub>2</sub>O, F<sup>–</sup>, OH<sup>–</sup>, CO<sub>3</sub><sup>2-</sup>, and NO<sub>3</sub><sup>–</sup>","year":2013,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Uranyl; Chemistry; Crystallography; Ligand (biochemistry); Moiety; Perchlorate; Denticity; Aqueous solution; Density functional theory; Inorganic chemistry; Endothermic process; Stereochemistry; Physical chemistry; Computational chemistry; Crystal structure; Ion; Adsorption","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","scholarly_communication","research_integrity","insufficient_payload"],"consensus_categories":["metaepi_narrow","research_integrity"],"category_scores_codex":[0.001271677,0.004182969,0.004038655,0.0003965794,0.001962212,0.001269161,0.003436446,0.002323102,0.00306003],"category_scores_gemma":[0.0009425178,0.004331084,0.0009527177,0.002011316,0.002194984,0.002182943,0.001405089,0.004532371,0.0006192443],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001325918,"about_ca_system_score_gemma":0.001305066,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000232103,"about_ca_topic_score_gemma":0.00002301709,"domain_scores_codex":[0.9825275,0.0004066698,0.00419822,0.005129394,0.003581026,0.004157169],"domain_scores_gemma":[0.9877885,0.001407521,0.002287711,0.004400154,0.001911371,0.002204735],"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":[0.0009824063,0.003196208,0.0129725,0.005151927,0.002252552,0.0002690825,0.008177673,0.003114376,0.9499435,0.000007324557,0.009705975,0.004226454],"study_design_scores_gemma":[0.01069666,0.0005279462,0.0005113996,0.00148077,0.001254148,0.001103832,0.02054092,0.009222433,0.9479852,0.0001759148,0.002033366,0.004467358],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9848288,0.001724541,0.00008295952,0.0003832005,0.0001093346,0.001840297,0.001003647,0.001134739,0.008892464],"genre_scores_gemma":[0.9919627,0.0007190309,0.0002672854,0.0004023759,0.002581349,0.0006960233,0.001541728,0.000927049,0.0009024332],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0124611,"threshold_uncertainty_score":0.9997676,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009861474669569416,"score_gpt":0.2194976489691689,"score_spread":0.2096361742995995,"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."}}