{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002528081,0.0002751802,0.0001278846,0.0004084547,0.0002414201,0.0001717197,0.0003797042,0.0002759429,0.002794475],"category_scores_gemma":[0.0005250808,0.0001012511,0.0001175783,0.0005226033,0.0004868992,0.0004089807,0.0001167076,0.0004848997,0.000173409],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002113509,"about_ca_system_score_gemma":0.00008646468,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001155475,"about_ca_topic_score_gemma":0.0008070778,"domain_scores_codex":[0.9998833,0.00001181664,0.000002904163,0.00004058022,0.00002746631,0.00003396996],"domain_scores_gemma":[0.9997652,0.00008699506,0.00007744913,0.00001816226,0.00002653194,0.0000256322],"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":[0.0004044981,0.00005891388,0.002376263,0.00006658738,0.00001859402,0.0001673782,0.0002479586,0.0006008702,0.9898424,0.0004076339,0.0002953824,0.005513522],"study_design_scores_gemma":[0.0001194684,0.001068453,0.09628292,0.00004915588,0.0000805827,0.0005492755,0.0005563808,0.04373278,0.8543337,0.0008330476,0.002312517,0.00008164353],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9951698,0.000309526,0.002936078,0.00008561841,0.00001555958,0.000007914803,0.0002565175,0.0000802947,0.00113871],"genre_scores_gemma":[0.9986767,0.0001573864,0.0005210213,0.0000262945,0.000006074289,0.000007681924,0.0002340637,0.0000140678,0.0003565081],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002794475,"threshold_uncertainty_score":0.009348452,"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."}}