{"id":"W2439255672","doi":"10.1021/acs.jctc.6b00298","title":"Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory","year":2016,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; National Institute for Nanotechnology; Okanagan University College; University of British Columbia, Okanagan Campus; University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; University of British Columbia; Ministerio de Ciencia e Innovación","keywords":"Intermolecular force; Delocalized electron; Density functional theory; Statistical physics; Binding energy; Physics; Chemistry; Interaction energy; Chemical physics; Computational chemistry; Quantum mechanics; Molecular physics; Molecule","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":[0.01231012,0.002249879,0.002154903,0.00164423,0.002065927,0.002407885,0.004293762,0.002964153,0.002137361],"category_scores_gemma":[0.02074182,0.0008195169,0.001589275,0.001869703,0.00288935,0.003198414,0.002808653,0.003559169,0.0004788782],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002982476,"about_ca_system_score_gemma":0.002946677,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01799975,"about_ca_topic_score_gemma":0.009029743,"domain_scores_codex":[0.9947124,0.00239433,0.0002545902,0.0002498818,0.002067254,0.0003215499],"domain_scores_gemma":[0.9873906,0.008769044,0.0006571354,0.001866392,0.001136019,0.0001807805],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0000509967,0.00008570307,0.0008460292,0.0002401499,0.0001078138,0.0003262508,0.000263909,0.5595015,0.001588459,0.4270945,0.0007698956,0.009124942],"study_design_scores_gemma":[0.00001633641,0.00002741073,0.0002239262,0.00005387935,0.00001782339,0.0000391049,0.00002637314,0.9340181,0.001129889,0.06313198,0.001281653,0.0000335462],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.07126392,0.005189923,0.9030298,0.002849692,0.000715252,0.0002405187,0.0002182896,0.0007294982,0.01576308],"genre_scores_gemma":[0.7779889,0.005408313,0.2020156,0.001432843,0.0004698343,0.0008845824,0.0003965312,0.001220837,0.01018254],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01799975,"threshold_uncertainty_score":0.06510288,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01151041355402381,"score_gpt":0.2765499901308493,"score_spread":0.2650395765768255,"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."}}