{"id":"W2002388714","doi":"10.1021/jp077306d","title":"Addition Reaction of Adamantylideneadamantane with Br<sub>2</sub> and 2Br<sub>2</sub>:  A Computational Study","year":2007,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Transition state; Bromide; Computational chemistry; Ab initio; Potential energy surface; Reaction coordinate; Basis set; Ab initio quantum chemistry methods; Density functional theory; Physical chemistry; Molecule; Catalysis; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004840068,0.0002349501,0.0004169465,0.00003280365,0.0001274375,0.00002602573,0.0002212868,0.00008607633,0.00001846363],"category_scores_gemma":[0.00006996562,0.0001619385,0.0001280546,0.0001864314,0.000267402,0.0001869424,0.00005006905,0.0005505678,0.000002587419],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006641392,"about_ca_system_score_gemma":0.00008098185,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000697127,"about_ca_topic_score_gemma":0.00000629579,"domain_scores_codex":[0.9982006,0.00003427319,0.0005518487,0.0001886089,0.0007681641,0.0002565125],"domain_scores_gemma":[0.9981794,0.0004355204,0.0007387457,0.0002073665,0.0002667652,0.0001721951],"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":[0.0007439148,0.001025062,0.0001621479,0.0001590444,0.0001918449,0.00008009887,0.0002659126,0.0007717764,0.9939072,0.00001463766,0.0001190606,0.002559297],"study_design_scores_gemma":[0.001552078,0.0002883314,0.005854614,0.0003153124,0.0002512842,0.0006958751,0.0008544634,0.00109241,0.9884877,0.0003925095,0.0000256678,0.0001898079],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9987699,0.00009406984,0.000415545,0.00007267272,0.000009831252,0.00006676761,0.00002830213,0.00001795714,0.0005248974],"genre_scores_gemma":[0.9992614,0.00003998202,0.0000339112,0.00002081894,0.0005914797,0.000001783647,0.00001367458,0.00002658438,0.00001031856],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005692466,"threshold_uncertainty_score":0.6603661,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007395571856693205,"score_gpt":0.2264631447785509,"score_spread":0.2190675729218577,"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."}}