{"id":"W6959274766","doi":"10.1021/ic301762g.s001","title":"DFT Study of Oxo-Functionalized\\nPentavalent Dioxouranium Complexes: Structure, Bonding, Ligand Exchange,\\nDimerization, and U(V)/U(IV) Reduction of OUOH and OUOSiH&lt;sub&gt;3&lt;/sub&gt; Complexes","year":2016,"lang":"en","type":"article","venue":"Figshare","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Uranyl; Ligand (biochemistry); Bond length; Density functional theory; Moiety; Bond order; Quadruple bond; Redox; Uranium","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":[0.0001620263,0.0005035861,0.0006051323,0.0002466718,0.0005382426,0.0004301428,0.001073043,0.0006385609,0.005492748],"category_scores_gemma":[0.0002412075,0.0002391336,0.0003385213,0.0002873813,0.0003914126,0.0003517569,0.0004127519,0.0005570079,0.0003049376],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007717759,"about_ca_system_score_gemma":0.0004033571,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004712553,"about_ca_topic_score_gemma":0.005618033,"domain_scores_codex":[0.9999098,0.00001340709,0.000003141083,0.0000123502,0.00002966178,0.00003169878],"domain_scores_gemma":[0.9999294,0.00002846153,0.00000819077,0.000008545049,0.00001617053,0.000009149332],"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":[0.001299133,0.0006954583,0.006548887,0.002444446,0.0002641046,0.002362242,0.001201522,0.6462001,0.2122431,0.08386447,0.008789644,0.03408695],"study_design_scores_gemma":[0.0001260882,0.0005982741,0.00363849,0.00007876282,0.00006788369,0.0001525211,0.0006541988,0.946945,0.03997571,0.003905742,0.003814629,0.00004270312],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9845329,0.0005379338,0.003549945,0.0001894415,0.00003083071,0.0000219239,0.000350992,0.0000851216,0.01070084],"genre_scores_gemma":[0.9966418,0.0003132409,0.001395563,0.0000572262,0.000005518555,0.00004424827,0.000381615,0.00002296873,0.001137895],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005492748,"threshold_uncertainty_score":0.01837504,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02884281730605853,"score_gpt":0.2586170207201116,"score_spread":0.2297742034140531,"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."}}