{"id":"W2135011768","doi":"10.1002/qua.21319","title":"Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol","year":2007,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Dihedral angle; Chemistry; Enthalpy; Thermodynamics; Conformational entropy; Maxima and minima; Entropy (arrow of time); Configuration entropy; Computational chemistry; Crystallography; Physics; Molecule; Hydrogen bond; Mathematics","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":[0.0002811767,0.0001462286,0.0004269113,0.0002029227,0.00002814347,0.000007550272,0.0002070324,0.00005187734,0.0005391177],"category_scores_gemma":[0.00005082399,0.0001349306,0.0002547106,0.000263131,0.000247127,0.0002229437,0.00006243921,0.0001927045,7.486179e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005405803,"about_ca_system_score_gemma":0.0001016706,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001786052,"about_ca_topic_score_gemma":0.000001353374,"domain_scores_codex":[0.9981419,0.0000110847,0.0009238043,0.000100397,0.0006892474,0.0001335027],"domain_scores_gemma":[0.9965371,0.000314854,0.001520374,0.0001014318,0.001455829,0.00007042221],"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":[0.0007375038,0.000498678,0.0159702,0.00009583552,0.01016449,0.000002336903,0.0004594385,0.006896823,0.9259021,0.03709103,0.000194632,0.001986977],"study_design_scores_gemma":[0.003103967,0.000081823,0.02359207,0.0002070901,0.001344716,0.00002762803,0.002107168,0.009935894,0.9359031,0.0224437,0.0008953382,0.0003574684],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9371393,0.0001216375,0.06001726,0.0001207877,0.000222149,0.00004587875,0.0005747052,0.000003975365,0.001754269],"genre_scores_gemma":[0.9989022,0.00001975461,0.0003511985,0.00001317182,0.0002617322,0.000002398937,0.0003918141,0.000006951854,0.00005076305],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06176288,"threshold_uncertainty_score":0.5902961,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01456149223493447,"score_gpt":0.2694835628586073,"score_spread":0.2549220706236728,"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."}}