{"id":"W2085234928","doi":"10.1063/1.1458543","title":"Solvation of formic acid and proton transfer in hydrated clusters","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":55,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences; Université de Montréal; Compute Canada","funders":"","keywords":"Solvation; Formic acid; Proton; Chemistry; Water dimer; Dimer; Density functional theory; Enthalpy; Computational chemistry; Physical chemistry; Chemical physics; Molecule; Hydrogen bond; Thermodynamics; Physics; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007598629,0.0001091909,0.0002470762,0.00001554544,0.00002060118,0.000004447309,0.0001263761,0.00002161662,0.00001115684],"category_scores_gemma":[0.000005981593,0.0000748739,0.00006992363,0.0001512689,0.0001290873,0.0001898356,0.00002985149,0.0002631083,9.705285e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002087257,"about_ca_system_score_gemma":0.000006833596,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003584923,"about_ca_topic_score_gemma":6.109836e-8,"domain_scores_codex":[0.9992936,0.00001842324,0.0003352133,0.00006206398,0.000154724,0.0001360064],"domain_scores_gemma":[0.9995564,0.00008521857,0.0001511921,0.00008876649,0.00008519013,0.00003326902],"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":[0.0000879394,0.0002146231,0.0007348015,0.0000397323,0.00006584268,2.393493e-7,0.001408688,0.0003641491,0.9890386,0.0007845866,0.00008698592,0.007173817],"study_design_scores_gemma":[0.0007527839,0.0000410285,0.00001491367,0.00005357574,0.00003661067,8.962156e-7,0.0001342961,0.0007606266,0.9151156,0.08298437,0.00002513751,0.00008015107],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9936134,0.00009477926,0.00503029,0.0001729018,0.00001670547,0.0001424293,0.000003572449,0.000002771971,0.0009231449],"genre_scores_gemma":[0.9996622,0.00001775094,0.0001222057,0.00002534441,0.0001499864,0.000003797539,0.000001388541,0.0000106784,0.000006607395],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08219978,"threshold_uncertainty_score":0.3053269,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01392315723378345,"score_gpt":0.229519154757074,"score_spread":0.2155959975232905,"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."}}