{"id":"W1620771130","doi":"10.1063/1.1321294","title":"An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)2]− and [Cl2Rh(CO)]− as case studies","year":2000,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Chemistry; Ab initio; Basis set; Coupled cluster; Computational chemistry; Bond length; Transition metal; Physical chemistry; Density functional theory; Thermodynamics; Molecule; Catalysis; 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":[0.002642863,0.00115735,0.001250471,0.001561219,0.0006819298,0.001064477,0.002335055,0.001388153,0.005176888],"category_scores_gemma":[0.003881135,0.0003926595,0.000896534,0.001637701,0.0005133149,0.0009271385,0.0008645703,0.001082839,0.00114482],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008564069,"about_ca_system_score_gemma":0.0009970901,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002131093,"about_ca_topic_score_gemma":0.002147344,"domain_scores_codex":[0.9988951,0.0005215295,0.00004117598,0.00004668449,0.0004452081,0.00005024925],"domain_scores_gemma":[0.9979206,0.001213699,0.00009920666,0.0002592294,0.0004595674,0.00004775934],"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":[0.0002860333,0.0006084645,0.002322906,0.003296013,0.0002948529,0.0006257379,0.0003299538,0.6410314,0.02841324,0.1821196,0.004016818,0.136655],"study_design_scores_gemma":[0.00003827114,0.0001139222,0.0004960763,0.0001737939,0.00002666395,0.00009051018,0.0000919086,0.977782,0.003830727,0.01180112,0.005529736,0.00002532672],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.117159,0.01211667,0.8200119,0.001378163,0.0002760936,0.0005465335,0.0008910701,0.001782241,0.0458384],"genre_scores_gemma":[0.4969927,0.009991841,0.4831295,0.0002492506,0.000180813,0.00186469,0.0008025147,0.0009586747,0.005830056],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005176888,"threshold_uncertainty_score":0.01731849,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03440452243975006,"score_gpt":0.4383661353892161,"score_spread":0.403961612949466,"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."}}