{"id":"W2049215393","doi":"10.1021/jz500718f","title":"Chirality Synchronization in Trifluoroethanol Dimer Revisited: The Missing Heterochiral Dimer","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"University of Alberta","keywords":"Dimer; Chemistry; Chirality (physics); Ab initio; Spectroscopy; Ab initio quantum chemistry methods; Diastereomer; Crystallography; Rotational spectroscopy; Computational chemistry; Stereochemistry; Chemical physics; Photochemistry; Physics; Molecule; Quantum mechanics; Symmetry breaking; Chiral symmetry breaking; 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":[0.000352024,0.0002100228,0.0003014033,0.00001394098,0.0001306022,0.00005418433,0.0005579374,0.00007819838,0.0001243367],"category_scores_gemma":[0.0001428442,0.0001176966,0.0002158972,0.0001458056,0.0001674297,0.00009641404,0.00005386945,0.0009441389,0.000002873287],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008447834,"about_ca_system_score_gemma":0.00002227704,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008588037,"about_ca_topic_score_gemma":3.803774e-7,"domain_scores_codex":[0.9986631,0.0001299731,0.0003812232,0.0001486724,0.000405581,0.0002714242],"domain_scores_gemma":[0.9989248,0.0001729565,0.000375819,0.0004105835,0.00004184229,0.00007403106],"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":[0.00007786423,0.00003903374,0.0002031426,0.00008357333,0.00004553641,0.000005878835,0.0003543572,0.0005614715,0.9975463,0.00002524577,0.0002744644,0.000783197],"study_design_scores_gemma":[0.0006097342,0.00001581022,0.0004834577,0.0001588845,0.0001149243,0.00008512968,0.00004089042,0.002764584,0.9941909,0.0007281188,0.0006281515,0.0001793947],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9918988,0.0001497028,0.002060142,0.004789625,0.00003432366,0.00003726466,0.00000292095,0.00001157482,0.001015601],"genre_scores_gemma":[0.9978337,0.000007622238,0.00006141997,0.0008980645,0.001128277,0.000001188894,0.000004889056,0.00002096123,0.00004390027],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005934832,"threshold_uncertainty_score":0.4799528,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004588088830340454,"score_gpt":0.2307806306862987,"score_spread":0.2261925418559582,"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."}}