{"id":"W3188374136","doi":"10.33774/chemrxiv-2021-xjc39","title":"Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes","year":2021,"lang":"en","type":"preprint","venue":"","topic":"Catalytic C–H Functionalization Methods","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; University of British Columbia","funders":"SLAC National Accelerator Laboratory; Natural Sciences and Engineering Research Council of Canada; Basic Energy Sciences; National Institute of General Medical Sciences; Biological and Environmental Research; U.S. Department of Energy; University of British Columbia; Mitacs; Office of Science; Canada Research Chairs; National Institutes of Health; Government of Canada","keywords":"Agostic interaction; Chemistry; Transition metal; Crystallography; Covalent bond; Atomic orbital; Nickel; Chemical physics; Valence bond theory; Computational chemistry; Metal; Molecular orbital; Electron; Physics; Molecule; Catalysis; 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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0008280547,0.0005755524,0.001055426,0.0009006777,0.00006290067,0.0002163057,0.000507456,0.0005797248,0.00762192],"category_scores_gemma":[0.002818945,0.0006253975,0.0004044565,0.001502912,0.00008166873,0.00007589655,0.001468556,0.0009544326,0.00002348942],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007127383,"about_ca_system_score_gemma":0.0005015564,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001495921,"about_ca_topic_score_gemma":0.0003545517,"domain_scores_codex":[0.9963861,0.0001508784,0.0009999378,0.00124056,0.0007420779,0.0004804573],"domain_scores_gemma":[0.9966642,0.001371874,0.0003707483,0.001223165,0.0002079652,0.0001620505],"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":[0.0003155206,0.0033,0.08938687,0.01738244,0.005009738,0.00118295,0.001890813,0.02183034,0.743103,0.08467548,0.009181826,0.02274103],"study_design_scores_gemma":[0.005757565,0.00005667968,0.01563405,0.004775485,0.002772046,0.0003689953,0.004048518,0.0713858,0.7981439,0.008423421,0.08042791,0.008205623],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.2977851,0.004519701,0.003530821,0.0002680261,0.00181205,0.0003332062,0.0001081226,0.000587618,0.6910554],"genre_scores_gemma":[0.8950322,0.0002306341,0.01095886,0.0001808975,0.000519557,0.0001780849,0.002574292,0.0001761629,0.09014937],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.600906,"threshold_uncertainty_score":0.9996197,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05255901251443303,"score_gpt":0.3158345535035919,"score_spread":0.2632755409891588,"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."}}