{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001587839,0.0003018372,0.0001834642,0.0001564432,0.0003102426,0.0002871052,0.0003266447,0.0001631089,0.004110353],"category_scores_gemma":[0.0002857668,0.000146556,0.0001304706,0.0001341208,0.0004053003,0.0005235985,0.0002531643,0.0003948855,0.0003233973],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001649437,"about_ca_system_score_gemma":0.0001719226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009281213,"about_ca_topic_score_gemma":0.001299629,"domain_scores_codex":[0.9999502,0.00001134911,0.000001682369,0.000009444714,0.000008221957,0.00001913639],"domain_scores_gemma":[0.999833,0.00009283389,0.00002674185,0.00001007184,0.00001468967,0.00002273026],"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":[0.001730631,0.0001965061,0.005162808,0.0003486113,0.00009572788,0.0008316107,0.0005849566,0.01869676,0.9454157,0.004767464,0.0007291465,0.02144019],"study_design_scores_gemma":[0.00026318,0.0009790957,0.03021932,0.00006605931,0.0002206219,0.0003897366,0.0009255343,0.119777,0.8400396,0.003042257,0.003957634,0.0001200769],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967149,0.0006200818,0.0007335453,0.00009553781,0.0000113074,0.000003061788,0.00003967865,0.00002796002,0.001753865],"genre_scores_gemma":[0.9989914,0.000372172,0.0001545676,0.00002056206,0.000005380779,0.000004670811,0.00003895212,0.00001272944,0.000399602],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004110353,"threshold_uncertainty_score":0.01375055,"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."}}