{"id":"W4292022651","doi":"10.1016/j.jms.2022.111687","title":"Rotation-tunneling spectra and barriers of isotopologues of 2,2,2-trifluoroethanol and 2,2,3,3,3-pentafluoropropanol","year":2022,"lang":"en","type":"article","venue":"Journal of Molecular Spectroscopy","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta; Compute Canada","keywords":"Isotopologue; Quantum tunnelling; Kinetic isotope effect; Spectral line; Conformational isomerism; Physics; Scanning tunneling spectroscopy; Rotation (mathematics); Deuterium; Molecular physics; Materials science; Atomic physics; Molecule; Condensed matter physics; Quantum mechanics","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":[0.0003599056,0.0002611177,0.0006468587,0.0002557044,0.0001673643,0.00002783603,0.0003474547,0.00009902801,0.0008349466],"category_scores_gemma":[0.000148561,0.0002565779,0.0002169193,0.0002250092,0.0002491638,0.0001122774,0.0001524854,0.000677539,1.830875e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009531866,"about_ca_system_score_gemma":0.0001949048,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003487947,"about_ca_topic_score_gemma":0.000002565372,"domain_scores_codex":[0.9977608,0.0001122187,0.0008535569,0.0002814794,0.0006869163,0.0003049715],"domain_scores_gemma":[0.9982869,0.00006078822,0.001019949,0.0003007271,0.0001305607,0.0002010689],"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":[0.0003821211,0.00005464266,0.003348591,0.0001650074,0.0002127142,0.000198111,0.0007343667,0.0001623945,0.9924511,0.001982383,0.00005101234,0.0002575975],"study_design_scores_gemma":[0.001253954,0.0006635406,0.0002658872,0.0000674241,0.0001623016,0.0007641678,0.001890384,0.0001238228,0.9898184,0.004587374,0.000199348,0.0002034013],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9887851,0.008190614,0.001757968,0.0002164645,0.0001479254,0.000116925,0.00004038911,0.00001203656,0.0007325007],"genre_scores_gemma":[0.9888692,0.000454982,0.0104555,0.00007050169,0.00007188421,0.00000575036,0.000005021059,0.0000390785,0.0000280079],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008697532,"threshold_uncertainty_score":0.9999886,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003985377364637066,"score_gpt":0.2313047073047728,"score_spread":0.2273193299401357,"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."}}