{"id":"W2032750615","doi":"10.1021/jp040513i","title":"An Ab Initio and Density Functional Theory Study of Keto−Enol Equilibria of Hydroxycyclopropenone in Gas and Aqueous Solution Phase","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Synthesis and Biological Evaluation","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Tautomer; Polarizable continuum model; Chemistry; Basis set; Density functional theory; Ab initio; Enol; Gibbs free energy; Aqueous solution; Computational chemistry; Thermodynamics; Physical chemistry; Solvent effects; Solvent; Organic chemistry; Physics; Catalysis","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002374106,0.0004060572,0.0003652598,0.0003360965,0.0006715056,0.0003070219,0.0004695269,0.000545606,0.001555619],"category_scores_gemma":[0.0003298991,0.0002386607,0.0003403004,0.0003846883,0.0004217335,0.0004032049,0.0002598632,0.000517786,0.0001595465],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004984,"about_ca_system_score_gemma":0.0005243114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003331395,"about_ca_topic_score_gemma":0.003040981,"domain_scores_codex":[0.9999086,0.0000152004,0.000003112776,0.00001361802,0.00004602569,0.00001352781],"domain_scores_gemma":[0.9998398,0.00008787016,0.00001679645,0.00001044683,0.00003438759,0.00001061068],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000711404,0.0004490994,0.00486068,0.001186797,0.0001170488,0.001288934,0.000898547,0.4467508,0.4932122,0.02957986,0.0009736247,0.01997101],"study_design_scores_gemma":[0.00006665631,0.0004031491,0.002630092,0.00003124375,0.00002956328,0.00009223405,0.0002041413,0.9035233,0.08981386,0.002203924,0.0009720609,0.00002967041],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9895098,0.0005533788,0.005669872,0.00008594894,0.00001868035,0.00002174527,0.000193833,0.00004602885,0.003900774],"genre_scores_gemma":[0.9943258,0.0003541142,0.004512015,0.00001890895,0.000006377034,0.00002787638,0.0001657754,0.000009200372,0.0005798677],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003331395,"threshold_uncertainty_score":0.006623983,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03040466631103424,"score_gpt":0.2921582032358399,"score_spread":0.2617535369248057,"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."}}