{"id":"W2119262085","doi":"10.1139/v10-082","title":"A computational study of the fluctional behaviour of group 14 substituted <i>ortho</i>-semiquinone radicals","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; National Institute for Nanotechnology","funders":"University of Alberta","keywords":"Chemistry; Arrhenius equation; Radical; Group (periodic table); Semiquinone; Density functional theory; Computational chemistry; Reaction rate constant; Physical chemistry; Crystallography; Stereochemistry; Kinetics; Organic chemistry; Activation energy; Quinone; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"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":[0.0002653613,0.0003966448,0.0006051548,0.0003287331,0.0005031173,0.0004703806,0.0007342712,0.0008843304,0.002855232],"category_scores_gemma":[0.0007264841,0.0002948865,0.0004789494,0.0003791181,0.0004835441,0.0004054837,0.0002040797,0.00055685,0.0001294848],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007437717,"about_ca_system_score_gemma":0.0007858045,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01063953,"about_ca_topic_score_gemma":0.01171042,"domain_scores_codex":[0.9999489,0.00001354308,0.000002007,0.000008186346,0.00001111999,0.0000163094],"domain_scores_gemma":[0.9995473,0.0003259777,0.00003357842,0.00002225519,0.00004322217,0.00002758789],"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":[0.0002117696,0.0001234287,0.002541922,0.0001713021,0.000051461,0.0002282476,0.00007410497,0.9862415,0.003442493,0.003368694,0.0007450751,0.002799983],"study_design_scores_gemma":[0.00004812064,0.0001002044,0.0009533708,0.000006611242,0.00001464465,0.00001488574,0.00004052504,0.9972874,0.0009117008,0.0003900568,0.0002256846,0.000006815747],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919257,0.0001247327,0.001847036,0.0001827743,0.00001521987,0.00001659059,0.0003943939,0.00006609254,0.005427394],"genre_scores_gemma":[0.9968981,0.00008214941,0.001942471,0.00004124867,0.000004826582,0.00003352662,0.0002608981,0.00001910806,0.0007177048],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01063953,"threshold_uncertainty_score":0.02115518,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01335127087772089,"score_gpt":0.2170677898416127,"score_spread":0.2037165189638918,"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."}}