{"id":"W2472018069","doi":"10.1088/0953-8984/28/34/344002","title":"Small molecule hydration energy and entropy from 3D-RISM","year":2016,"lang":"en","type":"article","venue":"Journal of Physics Condensed Matter","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta; National Institute for Nanotechnology","funders":"National Research Council Canada; National Institute of General Medical Sciences; Natural Sciences and Engineering Research Council of Canada; National Institutes of Health","keywords":"Solvation; Thermodynamics; Molecule; Solvent; Chemistry; Entropy (arrow of time); Statistical physics; Computational chemistry; Chemical physics; Physics; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.00003274561,0.0001138057,0.0002006856,0.00001619908,0.00004610205,0.00003046962,0.00007184758,0.00002369516,0.0005286995],"category_scores_gemma":[0.000002302196,0.00007305642,0.00008392621,0.0000290262,0.00005124864,0.0001212641,0.00003504516,0.00007225168,0.00002071238],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001617241,"about_ca_system_score_gemma":0.00001472849,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004545059,"about_ca_topic_score_gemma":9.431305e-7,"domain_scores_codex":[0.9994022,0.00002352615,0.0002198262,0.0001069947,0.0001101892,0.0001372577],"domain_scores_gemma":[0.9994713,0.00009080918,0.0002221447,0.00008425233,0.00007164505,0.00005982958],"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":[0.00004820291,0.00007144102,0.01063284,0.000002585967,0.0001970178,0.000003973147,0.0001128604,9.385572e-7,0.9687815,0.008875671,0.006866381,0.004406591],"study_design_scores_gemma":[0.001181721,0.00006213479,0.001486927,0.00005268152,0.00007542181,0.000001983369,0.00004211587,0.00003190637,0.8877364,0.1069711,0.002201639,0.0001559488],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9330777,0.00009750453,0.06442637,0.001042629,0.0001194118,0.00002147896,0.00001843608,0.000004238914,0.001192258],"genre_scores_gemma":[0.9980206,0.00001073146,0.0004751452,0.0004111824,0.0008419738,0.000001922784,0.000002986065,0.0000117738,0.000223636],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09809545,"threshold_uncertainty_score":0.578889,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009358803059507563,"score_gpt":0.2105774767145866,"score_spread":0.2012186736550791,"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."}}