{"id":"W2059105884","doi":"10.1139/cjc-2014-0326","title":"Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study","year":2014,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Isodesmic reaction; Chemistry; Substituent; Bond-dissociation energy; Heteroatom; Molecule; Radical; Natural bond orbital; Lone pair; Ab initio; Dissociation (chemistry); Homolysis; Computational chemistry; Standard enthalpy of formation; Density functional theory; Medicinal chemistry; Physical chemistry; Organic chemistry; Alkyl","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002549192,0.0004089672,0.0003736385,0.0003889253,0.0003916828,0.0002487075,0.0006465458,0.0003355865,0.00400291],"category_scores_gemma":[0.0003780676,0.0001879914,0.0004493469,0.0002456279,0.0004748742,0.0004959551,0.0003360952,0.0003443676,0.0002121004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002849624,"about_ca_system_score_gemma":0.0002559593,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00137173,"about_ca_topic_score_gemma":0.001511565,"domain_scores_codex":[0.9999288,0.00001086968,0.000002532848,0.00001114673,0.00002761936,0.00001903197],"domain_scores_gemma":[0.9998535,0.00008696011,0.00001697977,0.00001888981,0.00001568243,0.000008032847],"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":[0.0005728054,0.0005024503,0.006189925,0.001953648,0.0001324218,0.001633297,0.0004925596,0.6357026,0.2142056,0.09813105,0.0009942665,0.03948941],"study_design_scores_gemma":[0.00005699126,0.0003711726,0.0043902,0.00003342053,0.00005251468,0.0001953801,0.0001970833,0.9539229,0.02788035,0.01077907,0.002081874,0.00003908117],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.971993,0.001763443,0.01359326,0.0001531369,0.00004912441,0.00004054126,0.000122314,0.00003993572,0.01224516],"genre_scores_gemma":[0.9967282,0.0008666626,0.00145641,0.00002084131,0.00001154262,0.00002802267,0.00005556204,0.000009189082,0.0008235626],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00400291,"threshold_uncertainty_score":0.01339102,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003936395247578685,"score_gpt":0.2065873611870944,"score_spread":0.2026509659395157,"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."}}