{"id":"W2086409685","doi":"10.1021/om020315i","title":"Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. The <i>ansa</i>-Bis(cyclopentadienyl)zirconium Catalyst","year":2002,"lang":"en","type":"article","venue":"Organometallics","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","keywords":"Chemistry; Cyclopentadienyl complex; Coupled cluster; Ab initio; Chain (unit); Chain propagation; Density functional theory; Catalysis; Metallocene; Computational chemistry; Ab initio quantum chemistry methods; Monomer; Alkyl; Polymerization; Zirconium; Group (periodic table); Cluster (spacecraft); Main group element; Physical chemistry; Thermodynamics; Molecule; Transition metal; Quantum mechanics; Organic chemistry; Physics","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":[0.0007440287,0.0007266021,0.0006955085,0.0009662377,0.0006454379,0.0004502555,0.001173188,0.001006592,0.001737001],"category_scores_gemma":[0.001840041,0.0002836104,0.000544378,0.0009747916,0.0002754503,0.0004824819,0.0003437261,0.0006100726,0.0003153004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009701049,"about_ca_system_score_gemma":0.001040728,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008083856,"about_ca_topic_score_gemma":0.008587276,"domain_scores_codex":[0.9996972,0.0001212051,0.000009911205,0.00001381052,0.0001327248,0.00002510238],"domain_scores_gemma":[0.9992391,0.0004559441,0.0000319939,0.00007704925,0.0001655442,0.00003029748],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002939602,0.0002442391,0.002348565,0.0006845234,0.0002052052,0.0002453152,0.000229024,0.9140538,0.009105196,0.02120768,0.001301807,0.05008081],"study_design_scores_gemma":[0.00004559211,0.0000599029,0.0004596572,0.00001957527,0.00001831598,0.00001827408,0.0000307917,0.9937875,0.002893845,0.002115976,0.000540634,0.000009904015],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.7492681,0.003668029,0.2171311,0.0006312217,0.0001561746,0.0003889292,0.001162368,0.001460426,0.0261337],"genre_scores_gemma":[0.8600289,0.001530601,0.1341641,0.0001135511,0.00004456259,0.0006053612,0.0007399597,0.0002902319,0.002482697],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.008083856,"threshold_uncertainty_score":0.01607358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03610982285681674,"score_gpt":0.2956339657241241,"score_spread":0.2595241428673074,"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."}}