{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005033165,0.0003380876,0.0006029246,0.0001777828,0.0003986871,0.000177823,0.0002765074,0.0001100533,0.0003613314],"category_scores_gemma":[0.0002874501,0.0002530833,0.00006562684,0.000770189,0.0002902282,0.0003755345,0.0001131926,0.0001329566,0.000001094772],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005302091,"about_ca_system_score_gemma":0.00004244583,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004799985,"about_ca_topic_score_gemma":0.0001214189,"domain_scores_codex":[0.9981747,0.00007959636,0.0006207051,0.0005466054,0.0002813851,0.000297051],"domain_scores_gemma":[0.9981969,0.0004926398,0.0005772905,0.0004321542,0.0002038752,0.00009713726],"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":[0.00009097499,0.0007899053,0.01137123,0.002711536,0.0006354787,0.000001581489,0.009817425,0.00001190425,0.6582952,0.001221682,0.00002157279,0.3150315],"study_design_scores_gemma":[0.002697354,0.0004614856,0.005499493,0.0003302214,0.002140794,0.00008471443,0.01397163,0.01052328,0.9489502,0.0001732431,0.01377255,0.001395002],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9611018,0.006542797,0.02857604,0.0006624374,0.00005309463,0.0009739857,0.0001165516,0.000107657,0.001865666],"genre_scores_gemma":[0.9953254,0.0003723709,0.002868226,0.00004242607,0.00007467214,0.0002133363,0.0003815221,0.00006793153,0.0006541327],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3136365,"threshold_uncertainty_score":0.9999921,"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."}}