{"id":"W4390229567","doi":"10.1063/5.0178236","title":"Doubling down on density-functional theory","year":2023,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Dalhousie University; Weizmann Institute of Science","keywords":"Thermochemistry; Density functional theory; Non-covalent interactions; Computational chemistry; Hybrid functional; Chemistry; Statistical physics; Thermodynamics; Materials science; Physics; Molecule; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.00235267,0.001429852,0.002131581,0.001074523,0.001320231,0.001652873,0.002888265,0.001685483,0.01334755],"category_scores_gemma":[0.007341252,0.0008616996,0.002124839,0.0008310398,0.001360641,0.002320476,0.003044299,0.003638121,0.003771427],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001076598,"about_ca_system_score_gemma":0.001330544,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004054896,"about_ca_topic_score_gemma":0.003469381,"domain_scores_codex":[0.9986625,0.000611952,0.00004862814,0.0001212027,0.0004395581,0.0001162291],"domain_scores_gemma":[0.9974994,0.001178035,0.0000596737,0.000748422,0.0004045966,0.0001098319],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002042483,0.0002041838,0.0008035764,0.001250208,0.0003757548,0.0003282967,0.0001960202,0.1491154,0.004353279,0.7424714,0.02357083,0.07712676],"study_design_scores_gemma":[0.00006083084,0.000115648,0.0002974283,0.0001321364,0.00006628097,0.0001183938,0.00004730341,0.7171455,0.001740982,0.2646091,0.01560662,0.0000597734],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06298985,0.008018621,0.8028387,0.007428237,0.003955684,0.0004917232,0.001819058,0.003216499,0.1092416],"genre_scores_gemma":[0.5835644,0.004928588,0.3736426,0.004882069,0.001104118,0.001684062,0.002183948,0.002306223,0.02570404],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01334755,"threshold_uncertainty_score":0.04465199,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02080762628941758,"score_gpt":0.2588658143770141,"score_spread":0.2380581880875965,"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."}}