{"id":"W2017575713","doi":"10.1071/ch09339","title":"An Alternative Platform for the Assessment of Hückel and Möbius Transition States in Concerted Reactions","year":2010,"lang":"en","type":"article","venue":"Australian Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Allison University; Arbutus Biopharma (Canada); Innovative Targeting Solutions (Canada)","funders":"","keywords":"Hückel method; Transition state; Chemistry; Computational chemistry; Molecular orbital; Transition (genetics); Extended Hückel method; Physical chemistry; Thermodynamics; Chemical physics; Physics; Catalysis; Organic chemistry; Molecule","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001530965,0.00009170537,0.000140703,0.00003240306,0.00005229852,0.00002734036,0.0001361625,0.00008499435,0.0002400245],"category_scores_gemma":[0.00002622831,0.00007291043,0.0001105487,0.00005681134,0.0001203312,0.0001731892,0.000004515689,0.0004735673,2.836205e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002144423,"about_ca_system_score_gemma":0.00005929169,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005560059,"about_ca_topic_score_gemma":0.00003761423,"domain_scores_codex":[0.999314,0.000005203131,0.0003591817,0.00009016959,0.0001199656,0.0001114998],"domain_scores_gemma":[0.9992042,0.0001366901,0.000300475,0.0001321185,0.0001531568,0.00007341943],"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":[0.000061103,0.0001167308,0.0004440802,0.00008032063,0.0001063799,0.00000882577,0.0003764702,0.0003847852,0.9976863,0.00002849807,0.00008895453,0.0006175905],"study_design_scores_gemma":[0.001094101,0.00006022369,0.001335024,0.0001057455,0.00009400998,0.0002799184,0.003646024,0.0006920542,0.9889604,0.0007376914,0.002892921,0.000101818],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997925,0.00001484687,0.0009531455,0.0005075741,0.00008100657,0.00004587794,0.00009774015,0.000004169705,0.0003706125],"genre_scores_gemma":[0.9989817,0.00004247295,0.0007299764,0.00001231819,0.0001018586,0.00000815678,0.00002909753,0.000008195912,0.0000862626],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008725791,"threshold_uncertainty_score":0.2973201,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02074914431113619,"score_gpt":0.3290881054909461,"score_spread":0.3083389611798099,"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."}}