{"id":"W2424574689","doi":"10.1002/poc.3539","title":"A high‐level theoretical study into the atmospheric phase hydration, bond dissociation enthalpies, and acidity of aldehydes","year":2016,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Atmospheric chemistry and aerosols","field":"Earth and Planetary Sciences","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saskatchewan Polytechnic; SaskWater","funders":"","keywords":"Chemistry; Substituent; Bond-dissociation energy; Dissociation (chemistry); Hammett equation; Aqueous solution; Isodesmic reaction; Standard enthalpy of formation; Computational chemistry; Gas phase; Reaction rate constant; Physical chemistry; Thermodynamics; Medicinal chemistry; Kinetics","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":[0.0003695815,0.0006492817,0.0005653395,0.0004867442,0.000543285,0.0002547918,0.0007569953,0.0003893911,0.001632238],"category_scores_gemma":[0.0005071611,0.0003070119,0.0006232374,0.0004184253,0.0004009708,0.0004518224,0.0002868609,0.0004368134,0.0002426006],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006320043,"about_ca_system_score_gemma":0.0007332758,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00591492,"about_ca_topic_score_gemma":0.003804039,"domain_scores_codex":[0.9999238,0.00001417048,0.000002161224,0.00001058882,0.00003439297,0.00001486352],"domain_scores_gemma":[0.9998167,0.0001061436,0.00001437861,0.00001994103,0.00003129505,0.00001144497],"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":[0.00007444697,0.00008221367,0.002348116,0.0001614532,0.00003085304,0.0001977867,0.00006470946,0.9525003,0.02460543,0.01256039,0.0003056127,0.007068609],"study_design_scores_gemma":[0.00001078555,0.00003904884,0.0007631753,0.00000374917,0.000006076897,0.00001530051,0.00001268492,0.9937488,0.003974358,0.001138048,0.000281926,0.000006070432],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.941139,0.0003679503,0.04590191,0.0001164433,0.00001759103,0.00004770633,0.000298929,0.0001394991,0.01197092],"genre_scores_gemma":[0.9908222,0.000251333,0.007767952,0.00001260255,0.000007351737,0.0000506609,0.0001861437,0.0000303927,0.0008713402],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00591492,"threshold_uncertainty_score":0.01176101,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00647784895978372,"score_gpt":0.2229650594852821,"score_spread":0.2164872105254984,"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."}}