{"id":"W2316913049","doi":"10.1021/ct100389d","title":"Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals","year":2010,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Density functional theory; Dispersion (optics); Hybrid functional; Range (aeronautics); Chemistry; Thermodynamics; Computational chemistry; Molecular physics; Physics; Materials science; Quantum mechanics","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":[0.0001937373,0.0002388879,0.0002986977,0.0003234606,0.0004713518,0.0003968219,0.0005156194,0.0005258492,0.00179345],"category_scores_gemma":[0.0005056221,0.0001384436,0.0001779098,0.0003091528,0.0004073972,0.000355826,0.0005625954,0.0005053362,0.000249004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003897456,"about_ca_system_score_gemma":0.0002220009,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002029786,"about_ca_topic_score_gemma":0.001780567,"domain_scores_codex":[0.9999008,0.0000162798,0.000004294402,0.00001618034,0.00003593215,0.0000265057],"domain_scores_gemma":[0.9998546,0.00005595425,0.0000132522,0.00003787658,0.00002064899,0.00001771419],"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":[0.001729279,0.0003109868,0.03513803,0.0008324661,0.0002071446,0.003816616,0.001317316,0.4656518,0.2786504,0.1434692,0.006615242,0.06226152],"study_design_scores_gemma":[0.00006573444,0.0004270494,0.01181382,0.00006861961,0.00003960686,0.0007405272,0.000374752,0.8654832,0.0989129,0.01687882,0.005133086,0.00006188066],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922116,0.0004481343,0.002878147,0.0001339942,0.00001687249,0.000006827792,0.0002233104,0.00007260772,0.004008585],"genre_scores_gemma":[0.9985743,0.00006977448,0.0007404569,0.00001214016,0.000002536789,0.000009584158,0.0001712503,0.00002031038,0.0003996927],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002029786,"threshold_uncertainty_score":0.005999684,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008432226089540865,"score_gpt":0.2409917126656557,"score_spread":0.2325594865761149,"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."}}