{"id":"W4403984701","doi":"10.1016/j.molstruc.2024.140493","title":"The role of intra and intermolecular interactions on the conformational dynamics of 2-halo-1-phenylpropanols: Structure and solvent effects","year":2024,"lang":"en","type":"article","venue":"Journal of Molecular Structure","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","keywords":"Chemistry; Intermolecular force; Halo; Solvent; Dynamics (music); Chemical physics; Molecular dynamics; Solvent effects; Computational chemistry; Intermolecular interaction; Molecule; Organic chemistry","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":[0.000101566,0.0001834079,0.000223105,0.0001287318,0.0001172815,0.0001083719,0.0002250293,0.0001003175,0.00006473288],"category_scores_gemma":[0.0001453607,0.0001060242,0.0002218404,0.000134008,0.0002269601,0.000104552,0.0000715305,0.000720055,9.41922e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004007631,"about_ca_system_score_gemma":0.00006739428,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005882864,"about_ca_topic_score_gemma":0.00001829346,"domain_scores_codex":[0.9988789,0.0000584687,0.0004689895,0.0001277279,0.0003308936,0.0001350338],"domain_scores_gemma":[0.9988464,0.0003184336,0.0003572324,0.0002249716,0.0001893854,0.00006363868],"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":[0.0001002689,0.0000200717,0.00005896507,0.0002289001,0.0006700091,0.00004495226,0.0005606135,0.0001408675,0.9504097,0.03357399,0.00006969806,0.01412204],"study_design_scores_gemma":[0.0004225598,0.0002211579,0.0003695862,0.0009151446,0.0003586554,0.001746201,0.001844069,0.003956677,0.949237,0.0339576,0.006780358,0.0001910283],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927105,0.004168583,0.001374628,0.000696939,0.0002876386,0.0001038805,0.0001429061,0.000007786446,0.0005071398],"genre_scores_gemma":[0.9994971,0.0001349261,0.0002061511,0.00006322871,0.00005147323,0.000002257121,0.00001509813,0.00001831549,0.00001145254],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01393102,"threshold_uncertainty_score":0.432354,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00199204161149705,"score_gpt":0.2129253374164594,"score_spread":0.2109332958049624,"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."}}