{"id":"W2000543326","doi":"10.1021/jo0201272","title":"Conformations and Threshold Rotational Mechanisms of C<sub>5</sub>Ar<sub>5</sub> and C<sub>5</sub>Ar<sub>4</sub>X Molecular Propellers:  A Structure Correlation and Computational Study","year":2002,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Molecule; Chemistry; Ring (chemistry); Crystallography; Conformational isomerism; Cyclopentadiene; Computational chemistry; Molecular physics","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004944915,0.0006919772,0.0007869123,0.000142416,0.0005135912,0.0002041289,0.0004649238,0.0004858965,0.0001982093],"category_scores_gemma":[0.0001963667,0.0005958526,0.0001865849,0.0004151919,0.0003843342,0.000442515,0.0002412324,0.001389378,0.000005279815],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001813602,"about_ca_system_score_gemma":0.0002454598,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001639106,"about_ca_topic_score_gemma":0.000008605044,"domain_scores_codex":[0.9962318,0.000115718,0.001348206,0.0005264407,0.001260339,0.0005175173],"domain_scores_gemma":[0.9969169,0.0002174505,0.001419246,0.0005067562,0.000570511,0.0003691725],"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":[0.0002355162,0.0001944,0.0004074359,0.0003396142,0.0005113738,0.00007014772,0.001919192,0.001883155,0.9929374,0.0001685202,0.000197581,0.001135663],"study_design_scores_gemma":[0.003166533,0.0001925263,0.001788558,0.000227925,0.0005807325,0.002303584,0.001445707,0.006365292,0.9770945,0.006264321,0.000005960761,0.0005644042],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919364,0.001194794,0.00555759,0.0003334843,0.0001075717,0.0004419797,0.0001418733,0.00004712747,0.0002391896],"genre_scores_gemma":[0.9986349,0.0004563895,0.0003578464,0.0001412747,0.0002048156,0.0000090855,0.00009673906,0.00009107825,0.000007846395],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01584294,"threshold_uncertainty_score":0.9996493,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00551491438191829,"score_gpt":0.1974099173340818,"score_spread":0.1918950029521635,"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."}}