{"id":"W4377081815","doi":"10.1039/d3cp01035j","title":"Rotational spectroscopy of hydrogen-bonded binary trifluoro-propanol conformers: conformational diversity, preference and abundances in a jet expansion","year":2023,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Alberta","keywords":"Conformational isomerism; Chemistry; Rotational spectroscopy; Thermodynamics; Computational chemistry; Crystallography; Chemical physics; Molecule; Physics; 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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00005078358,0.0003020551,0.0004309893,0.00002462936,0.0001039525,0.00002610639,0.0003203209,0.000156165,0.0001357741],"category_scores_gemma":[0.00005317682,0.0002968372,0.0001420853,0.0003630056,0.0003227248,0.0002223702,0.0003813715,0.0004377078,0.00001099685],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007973539,"about_ca_system_score_gemma":0.00009887583,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001869573,"about_ca_topic_score_gemma":3.456036e-7,"domain_scores_codex":[0.9982861,0.00000968921,0.0003363163,0.0004164227,0.0005737395,0.0003776814],"domain_scores_gemma":[0.9992129,0.0001250604,0.0001892463,0.0002551737,0.00007762115,0.0001400496],"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":[0.000156955,0.0001625634,0.001075812,0.0005001317,0.00003923184,0.000007079428,0.0004973694,0.00008117005,0.9964135,0.0007162453,0.00006334993,0.0002866224],"study_design_scores_gemma":[0.00101609,0.00002041602,0.0003768534,0.0000924157,0.0000261637,0.000004266135,0.000139175,0.008158906,0.9702864,0.01956884,0.0000220139,0.0002885023],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9950148,0.00003462153,0.00003088739,0.00005757277,0.00001293905,0.0000924054,0.0001401637,0.00008781087,0.004528781],"genre_scores_gemma":[0.9989847,0.00002738316,0.0001756257,0.00002313056,0.0001895331,0.00002541306,0.000493035,0.00001886888,0.00006229837],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02612711,"threshold_uncertainty_score":0.9999484,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01810653468884592,"score_gpt":0.2529343802514126,"score_spread":0.2348278455625666,"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."}}