{"id":"W2041985660","doi":"10.1038/npre.2010.5183.1","title":"Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules","year":2010,"lang":"en","type":"preprint","venue":"Nature Precedings","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Okanagan College","funders":"","keywords":"Isomerization; Benchmark (surveying); Density functional theory; Basis set; Set (abstract data type); Molecule; Chemistry; Energy (signal processing); Dispersion (optics); Computational chemistry; Computer science; Statistical physics; Physics; Quantum mechanics; Catalysis; Geology; Organic chemistry","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":[0.00182007,0.0009509329,0.001168906,0.001430353,0.0007213981,0.0005778978,0.001599604,0.0008018651,0.003569997],"category_scores_gemma":[0.002097056,0.0002210673,0.0008477564,0.00140151,0.0003247763,0.0006027139,0.0007296869,0.0009317763,0.000821546],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007155938,"about_ca_system_score_gemma":0.000629341,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00347515,"about_ca_topic_score_gemma":0.003600426,"domain_scores_codex":[0.9995213,0.0002027768,0.00002313716,0.00005024815,0.0001372389,0.00006539085],"domain_scores_gemma":[0.9989631,0.0005450624,0.00006406766,0.0001413618,0.000233959,0.00005240122],"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":[0.002109436,0.0005960331,0.01612199,0.001060593,0.0004064717,0.000434259,0.0001450437,0.8748351,0.01389309,0.01565584,0.02265813,0.052084],"study_design_scores_gemma":[0.0001632136,0.0005564957,0.005286016,0.00003327403,0.00003642885,0.00007772874,0.00009045941,0.9702418,0.01884558,0.001814574,0.002816843,0.0000375096],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9605071,0.001215115,0.01033805,0.0003246548,0.00006823314,0.00006803568,0.007599927,0.002133359,0.01774543],"genre_scores_gemma":[0.9626994,0.0004109317,0.01650428,0.0001342819,0.00005151051,0.0001504404,0.01737054,0.0006032935,0.002075198],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003569997,"threshold_uncertainty_score":0.0119428,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005459684366564166,"score_gpt":0.2270157336546547,"score_spread":0.2215560492880906,"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."}}