{"id":"W3083060689","doi":"10.1002/anie.202010055","title":"Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer","year":2020,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":59,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Ministero dell’Istruzione, dell’Università e della Ricerca; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Alberta; Compute Canada","keywords":"Conformational isomerism; Trimer; Chemistry; Propylene oxide; Chirality (physics); Dipole; Ternary operation; Computational chemistry; Molecule; Crystallography; Molecular physics; Ethylene oxide; Physics; Organic chemistry; Symmetry breaking; Chiral symmetry breaking","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":[0.00005229787,0.0001591446,0.0001562108,0.00002512066,0.0000394695,0.00003537488,0.0003230346,0.0000891433,0.0006271887],"category_scores_gemma":[0.0001150593,0.0001305417,0.000121093,0.0001265193,0.00007437149,0.0001925295,0.00008656265,0.0002269053,0.000005910485],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001579699,"about_ca_system_score_gemma":0.0000718066,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007172396,"about_ca_topic_score_gemma":0.00002588313,"domain_scores_codex":[0.9987897,0.0000124741,0.0003243374,0.0002701762,0.0004407777,0.0001625564],"domain_scores_gemma":[0.9995342,0.00003860457,0.0001786784,0.0001214958,0.00007169786,0.00005528087],"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":[0.0006028844,0.00009045944,0.006552091,0.00008303065,0.0001405116,0.00004770004,0.0007067947,0.0006218769,0.9867377,0.002343349,0.0018061,0.0002674701],"study_design_scores_gemma":[0.001016431,0.00002586277,0.003714977,0.00007704677,0.00002019162,0.00003039099,0.0001677128,0.001220586,0.9896187,0.002951987,0.001013949,0.0001421356],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9634078,0.0001446253,0.003946436,0.00625719,0.0003469477,0.0001458744,0.0004043876,0.00003603773,0.02531067],"genre_scores_gemma":[0.9970917,0.0000256394,0.0005208341,0.0005564806,0.001238829,0.00002975456,0.0003854008,0.00001242785,0.0001389292],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03368388,"threshold_uncertainty_score":0.6867276,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008808536443932601,"score_gpt":0.2520026141891571,"score_spread":0.2431940777452245,"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."}}