{"id":"W2158790475","doi":"10.1021/jp0744026","title":"Theoretical Studies of the Tautomers of Pyridinethiones","year":2008,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Synthesis and Characterization of Heterocyclic Compounds","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Tautomer; Organosulfur compounds; Computational chemistry; Chemistry; Ab initio; Aqueous solution; Dipole; Ab initio quantum chemistry methods; Ligand (biochemistry); Physical chemistry; Stereochemistry; Molecule; Organic chemistry; Sulfur","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":[0.0004282348,0.0006036044,0.0008336973,0.001229541,0.001140581,0.0006436651,0.001288026,0.001077502,0.005379728],"category_scores_gemma":[0.0009862623,0.0003438629,0.0006379158,0.0006827748,0.001029454,0.0007875222,0.0005777208,0.0005237999,0.0004433224],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001123066,"about_ca_system_score_gemma":0.001076482,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006853057,"about_ca_topic_score_gemma":0.005167251,"domain_scores_codex":[0.9998212,0.00003737737,0.000005431691,0.00001733124,0.00006539301,0.00005315127],"domain_scores_gemma":[0.9995824,0.000226131,0.00003705321,0.00004268574,0.0000728923,0.00003885239],"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":[0.00007585401,0.00008922193,0.0009890408,0.0003170093,0.000030347,0.0004796984,0.0001497484,0.838078,0.003786416,0.1499632,0.001258128,0.004783403],"study_design_scores_gemma":[0.00002858607,0.0000294294,0.000356566,0.00002115391,0.00001083861,0.00003252196,0.00006163836,0.981451,0.0006059,0.01670022,0.0006925834,0.000009498428],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8334285,0.002233871,0.04202242,0.001894402,0.0001410663,0.0001276379,0.0006372587,0.0002602434,0.1192546],"genre_scores_gemma":[0.9860821,0.0009150742,0.007899122,0.0001956468,0.00004603602,0.0001791592,0.0002684598,0.00006286308,0.004351418],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006853057,"threshold_uncertainty_score":0.01799703,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02186598637649707,"score_gpt":0.2661771474286868,"score_spread":0.2443111610521897,"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."}}