{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002073421,0.0006806448,0.001053121,0.0003003935,0.0008172417,0.000526319,0.001340543,0.001018762,0.004861979],"category_scores_gemma":[0.0004374557,0.0003422605,0.0005290774,0.000363561,0.0004207838,0.0004217108,0.0005682211,0.000723496,0.0003314413],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007564329,"about_ca_system_score_gemma":0.0004413297,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005906649,"about_ca_topic_score_gemma":0.006940009,"domain_scores_codex":[0.9998535,0.00002775325,0.00000479441,0.00001578724,0.00005108875,0.00004700743],"domain_scores_gemma":[0.9998339,0.00008597384,0.0000139107,0.00001370962,0.00003397075,0.00001848898],"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":[0.001962699,0.000679645,0.01114572,0.004283599,0.0005343413,0.003471115,0.001348169,0.7307901,0.1068312,0.0860476,0.01754874,0.035357],"study_design_scores_gemma":[0.0001267017,0.0003459056,0.003052325,0.00007150639,0.00007234872,0.0001475535,0.0004687288,0.9795386,0.0102454,0.003448057,0.00245012,0.00003264491],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9749682,0.001523833,0.005335798,0.0005251136,0.0001018025,0.00003818153,0.0004760071,0.000139427,0.01689158],"genre_scores_gemma":[0.9959269,0.0004971036,0.001656555,0.0001374505,0.00001674152,0.00006886252,0.0003931292,0.00003089323,0.001272405],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005906649,"threshold_uncertainty_score":0.01626498,"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."}}