{"id":"W1981487679","doi":"10.1080/00268970500417242","title":"Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes","year":2006,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Enthalpy; Funnel; Conformational isomerism; Thermodynamics; Reaction coordinate; Conformational entropy; Entropy (arrow of time); Computational chemistry; Molecule; Physics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.00003067892,0.0001108561,0.0002179387,0.00002245132,0.00005277895,0.000007217235,0.0001139998,0.00003857442,0.00005500629],"category_scores_gemma":[0.000004797364,0.0001020344,0.00006056909,0.0001256969,0.0001041135,0.00004329164,0.00003255662,0.00006983022,0.000003767361],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001309946,"about_ca_system_score_gemma":0.00002416067,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001609059,"about_ca_topic_score_gemma":0.000225711,"domain_scores_codex":[0.9993132,0.00001295081,0.0002188295,0.0001148906,0.0002363477,0.0001038024],"domain_scores_gemma":[0.9994735,0.00003015715,0.0001857688,0.0001910888,0.00009975369,0.00001979651],"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":[0.0000559074,0.003332219,0.004361895,0.0003654977,0.0003280668,0.00001019873,0.001719594,0.03873117,0.9285156,0.02219187,0.00007944546,0.0003085769],"study_design_scores_gemma":[0.003068223,0.0002311361,0.03031953,0.0002290682,0.0002035134,0.000005931107,0.002423187,0.0922273,0.8684324,0.001513978,0.0008644878,0.0004812626],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9911006,0.00008065101,0.001823424,0.00001848346,0.00002160623,0.00009973942,0.00008315434,0.00002265653,0.006749687],"genre_scores_gemma":[0.9996576,0.000002321277,0.00006046146,0.000004759791,0.00003897797,0.00001980503,0.0000993695,0.000008703284,0.0001079697],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06008318,"threshold_uncertainty_score":0.4160842,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02640627307064228,"score_gpt":0.24560921568065,"score_spread":0.2192029426100078,"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."}}