{"id":"W2012614380","doi":"10.1016/j.saa.2010.03.022","title":"Infrared spectroscopic studies of the conformation in ethyl α-haloacetates in the vapor, liquid and solid phases","year":2010,"lang":"en","type":"article","venue":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"University of Saskatchewan","keywords":"Conformational isomerism; Chemistry; Enthalpy; Infrared spectroscopy; Physical chemistry; Crystallography; Molecule; Computational chemistry; Thermodynamics; Organic chemistry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004527091,0.0005817041,0.0007199767,0.0002490868,0.000226118,0.0001065898,0.0007167523,0.0002968509,0.0001186215],"category_scores_gemma":[0.0002757584,0.000394911,0.0002116026,0.0006603693,0.0007825578,0.0001794169,0.0002494321,0.001235321,0.000001476535],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006505795,"about_ca_system_score_gemma":0.0001340591,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004772047,"about_ca_topic_score_gemma":0.0002786901,"domain_scores_codex":[0.9969422,0.0001714799,0.0008279569,0.0006973398,0.0005798306,0.0007811993],"domain_scores_gemma":[0.9983714,0.000115347,0.0003660964,0.0009589179,0.00007227654,0.0001159159],"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":[0.0002244718,0.0001260133,0.0009613307,0.0001469895,0.000103054,0.00007564446,0.001415129,0.00000170462,0.9898658,0.006987315,0.00006509148,0.00002740677],"study_design_scores_gemma":[0.001522347,0.0002672884,0.0009899383,0.000149609,0.00009653482,0.0001936082,0.0007835312,0.00009100357,0.9848052,0.01004207,0.0006497942,0.0004090533],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892558,0.002909897,0.0001209426,0.001715677,0.0001900974,0.0005063146,0.00002499443,0.00004043206,0.005235848],"genre_scores_gemma":[0.9971959,0.001128683,0.0008365931,0.0005579112,0.00009071913,0.00006740753,0.00002945877,0.00004242106,0.00005089281],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007940117,"threshold_uncertainty_score":0.9998503,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008445269117428428,"score_gpt":0.2818960303614604,"score_spread":0.273450761244032,"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."}}