{"id":"W4297984089","doi":"10.17615/gdwn-1x21","title":"Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle","year":2020,"lang":"en","type":"article","venue":"UNC Libraries","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Pacific Northwest National Laboratory; Battelle; Biological and Environmental Research; McMaster University; U.S. Department of Energy; University of North Carolina at Chapel Hill; National Institutes of Health; National Science Foundation","keywords":"Dihedral angle; Internal rotation; Molecule; Crystallography; Geometry; Chemistry; Materials science; Mathematics; Engineering; Organic chemistry; Mechanical engineering; Hydrogen bond","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00002163148,0.0001100498,0.0001192762,0.000008071705,0.000147532,0.00008826757,0.0003322329,0.000025445,0.0003389051],"category_scores_gemma":[0.00007197419,0.00005976675,0.00007323456,0.0000978335,0.0001430567,0.0002802712,0.00008071582,0.0001484418,9.685045e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008029945,"about_ca_system_score_gemma":0.00009963702,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000135321,"about_ca_topic_score_gemma":0.000006400277,"domain_scores_codex":[0.9993461,0.00001348604,0.0001316271,0.0001538353,0.0002069804,0.0001479914],"domain_scores_gemma":[0.9995915,0.00006831418,0.00007385775,0.0001902274,0.00003067353,0.000045452],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0006479815,0.00002597548,0.005307215,0.000203588,0.0002290598,0.000004809702,0.003733322,0.0005978639,0.2778718,0.7098271,0.001061233,0.0004899889],"study_design_scores_gemma":[0.000403743,0.00004556022,0.0005856211,0.00004781122,0.00003327111,0.000003166181,0.0004659724,0.0004680378,0.9709085,0.0199768,0.006958953,0.0001025758],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9730085,0.0002716451,0.01598706,0.003920076,0.0001078451,0.0002087986,0.0001665166,0.00005757531,0.006271995],"genre_scores_gemma":[0.9832075,0.000001796598,0.01528755,0.0005024118,0.0002543982,0.00007826093,0.00002459479,0.00002443275,0.0006190593],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6930367,"threshold_uncertainty_score":0.3710773,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03875316345385207,"score_gpt":0.2200996089039943,"score_spread":0.1813464454501422,"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."}}