{"id":"W1985037336","doi":"10.1021/ja077846o","title":"Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates","year":2008,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Université de Sherbrooke","funders":"","keywords":"Chemistry; Solvation; Protonation; Ionization; Hydrogen bond; Chemical physics; Proton; Dissociation (chemistry); Solvation shell; Molecule; Proton affinity; Ion; Computational chemistry; Physical chemistry; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001477412,0.000194258,0.0001512518,0.0003394416,0.0001839969,0.0002659507,0.0004982843,0.0003921492,0.001964167],"category_scores_gemma":[0.0004834837,0.0001337173,0.0001318247,0.000210522,0.0002770635,0.0005457326,0.0003221867,0.0003500766,0.0002752429],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001968991,"about_ca_system_score_gemma":0.00008438711,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003381,"about_ca_topic_score_gemma":0.0001931406,"domain_scores_codex":[0.9999347,0.000006524858,0.000002768242,0.0000261524,0.00001535659,0.00001453143],"domain_scores_gemma":[0.9998777,0.00003678372,0.00003582487,0.00001238169,0.00002003869,0.00001717041],"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":[0.0003071186,0.00003580975,0.004772911,0.0001257201,0.00001895121,0.0001503692,0.000102529,0.002539449,0.9843662,0.001810988,0.00009978642,0.005670292],"study_design_scores_gemma":[0.00004661764,0.0003428646,0.01986133,0.00001935053,0.00003371978,0.0004257097,0.0002372348,0.02904433,0.9437667,0.003978208,0.002212294,0.00003155553],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9841451,0.0006576423,0.01209126,0.00006134377,0.000008213195,0.00002862059,0.0002873454,0.0001002274,0.002620225],"genre_scores_gemma":[0.9951433,0.0002174753,0.003984821,0.00001675692,0.000004043087,0.0000176054,0.0002460111,0.0000124119,0.0003575932],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001964167,"threshold_uncertainty_score":0.006570816,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006085285956750892,"score_gpt":0.2486744324102456,"score_spread":0.2425891464534947,"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."}}