{"id":"W3207654339","doi":"10.3390/j4040044","title":"Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory","year":2021,"lang":"en","type":"article","venue":"J — Multidisciplinary Scientific Journal","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Consortium canadien en neurodégénérescence associée au vieillissement; Western Canada Research Grid; Compute Canada","keywords":"Solvation; Ketone; Benchmarking; Implicit solvation; Chemistry; Computational chemistry; Solvent; Force field (fiction); Thermodynamics; Organic chemistry; Computer science; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":["sts"],"consensus_categories":[],"category_scores_codex":[0.000952514,0.0001972098,0.0002249606,0.0001224578,0.001632221,0.0003144003,0.0003421131,0.00004908862,0.0004890565],"category_scores_gemma":[0.00004878265,0.0001505583,0.0001965206,0.0006641122,0.0002381417,0.0003114111,0.0004056335,0.0003681703,0.000004821421],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001288943,"about_ca_system_score_gemma":0.0001989299,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005634642,"about_ca_topic_score_gemma":0.0000399299,"domain_scores_codex":[0.9979352,0.0002308568,0.0005009178,0.0003830767,0.0004459222,0.000504001],"domain_scores_gemma":[0.9989219,0.000155729,0.0002402251,0.0003994784,0.0001712222,0.0001114422],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001677122,0.001166135,0.02944056,0.00002725554,0.000425226,0.0001764156,0.008036237,0.03019055,0.881214,0.04304079,0.0007729027,0.005342265],"study_design_scores_gemma":[0.004096674,0.0001911926,0.01289309,0.0008697833,0.0004231535,0.000121989,0.02004969,0.3002339,0.3429023,0.3147018,0.002034466,0.001482016],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8859373,0.0006550493,0.1110724,0.0004353003,0.001100645,0.00008395658,0.00002173686,0.00001068684,0.0006828799],"genre_scores_gemma":[0.9953804,0.000007344171,0.003788207,0.00002772085,0.0004342625,0.00001113448,0.00006835856,0.00001697401,0.0002656122],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5383117,"threshold_uncertainty_score":0.9996675,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0184227107703524,"score_gpt":0.2916713419774964,"score_spread":0.273248631207144,"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."}}