{"id":"W2028301032","doi":"10.1016/j.jasms.2005.08.010","title":"Δ(ΔS<sup>‡</sup>) and Δ(ΔS) for the Competing Bond Cleavage Reactions in (CH<sub>3</sub>CN)(ROH)H<sup>+</sup>[R = CH<sub>3</sub>, C<sub>2</sub>H<sub>5</sub>, C<sub>3</sub>H<sub>7</sub>, (CH<sub>3</sub>)<sub>2</sub>CH]","year":2005,"lang":"en","type":"article","venue":"Journal of the American Society for Mass Spectrometry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Dissociation (chemistry); Proton; Bond cleavage; Bond-dissociation energy; Transition state; Acetonitrile; Hydrogen bond; Crystallography; Computational chemistry; Stereochemistry; Molecule; Physical chemistry; Physics; Catalysis; Quantum mechanics","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":[0.0007868812,0.0007373703,0.0003399068,0.0009273245,0.0004382304,0.000420239,0.001287505,0.0006204862,0.01719048],"category_scores_gemma":[0.001886781,0.0002883991,0.0005080451,0.0009035966,0.0007833264,0.0007308255,0.0007082472,0.0009657126,0.001312505],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008214641,"about_ca_system_score_gemma":0.0005926631,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001499255,"about_ca_topic_score_gemma":0.003182508,"domain_scores_codex":[0.9997477,0.00003631746,0.00001925064,0.00005053801,0.000100494,0.00004564893],"domain_scores_gemma":[0.9990693,0.0005044102,0.0001383438,0.000105225,0.0001307418,0.00005198825],"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":[0.0009286649,0.0002298625,0.01738397,0.002618984,0.000223717,0.001828658,0.0006852932,0.6105021,0.121305,0.159477,0.008341827,0.07647494],"study_design_scores_gemma":[0.00005217724,0.0002969354,0.02826702,0.0001794299,0.00008795725,0.001021805,0.0006816942,0.8361966,0.07595987,0.04998949,0.00703117,0.0002358199],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8852288,0.003592064,0.05638997,0.0005996178,0.0003864199,0.0001461999,0.004525831,0.0009983301,0.04813269],"genre_scores_gemma":[0.9872988,0.0005155315,0.007727875,0.00008663018,0.00001728672,0.0001669019,0.001024982,0.0001307272,0.003031262],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01719048,"threshold_uncertainty_score":0.05750793,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01099964922569806,"score_gpt":0.2489832571796947,"score_spread":0.2379836079539966,"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."}}