{"id":"W2014838499","doi":"10.1021/jp055084i","title":"Computational Determination of Aqueous p<i>K</i><sub>a</sub> Values of Protonated Benzimidazoles (Part 1)","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":100,"is_retracted":false,"has_abstract":true,"ca_institutions":"Thompson Rivers University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Protonation; Tautomer; Chemistry; Dissociation (chemistry); Aqueous solution; Acid dissociation constant; A value; Solubility; Computational chemistry; Thermodynamics; Dissociation constant; Work (physics); Physical chemistry; Organic chemistry; Physics; Ion","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003311561,0.0005082224,0.0007481138,0.00032017,0.0005489457,0.0005934431,0.00097419,0.001056099,0.003088172],"category_scores_gemma":[0.001319845,0.0002661359,0.0003322661,0.0004698792,0.0004044269,0.0005277009,0.0003405772,0.000649092,0.00030951],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005629524,"about_ca_system_score_gemma":0.001245973,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003946812,"about_ca_topic_score_gemma":0.004107664,"domain_scores_codex":[0.9999475,0.00001412684,0.000002829737,0.000007883977,0.00001585016,0.00001177497],"domain_scores_gemma":[0.9994035,0.0004364898,0.00003391625,0.00002735246,0.00007538412,0.00002327465],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001936393,0.000119672,0.001674953,0.0003222501,0.00004128186,0.0002044541,0.00005500949,0.9774293,0.003629621,0.004751891,0.0008128067,0.01076513],"study_design_scores_gemma":[0.00005631865,0.00008485651,0.0005242681,0.00001132224,0.00001687532,0.00002049493,0.00003703633,0.9947146,0.002776962,0.00112065,0.0006296142,0.000007033372],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9452517,0.0006276873,0.03381255,0.0004676392,0.00006287047,0.0001422756,0.001305184,0.0003530564,0.01797708],"genre_scores_gemma":[0.9560791,0.0004587244,0.04006768,0.00009755692,0.00002156108,0.0003017425,0.0009314253,0.00008497445,0.001957289],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003946812,"threshold_uncertainty_score":0.01033098,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006824448060218158,"score_gpt":0.222519902845246,"score_spread":0.2156954547850279,"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."}}