{"id":"W2006612542","doi":"10.1039/b608561j","title":"Rotational spectrum of a chiral α-hydroxyester: conformation stability and internal rotation barrier heights of methyl lactate","year":2007,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Deutscher Akademischer Austauschdienst","keywords":"Conformational isomerism; Methyl group; Intramolecular force; Chemistry; Ab initio; Ab initio quantum chemistry methods; Rotational spectroscopy; Hydrogen bond; Computational chemistry; Molecule; Group (periodic table); Stereochemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0001031606,0.0002515728,0.0004027073,0.00001137623,0.00003562942,0.00001131738,0.000187404,0.0001294828,0.0001610321],"category_scores_gemma":[0.00006890906,0.0002411205,0.0001848014,0.0001226711,0.0003019945,0.0001683932,0.00007852848,0.0003750929,0.000001178969],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006810664,"about_ca_system_score_gemma":0.0000455842,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001204518,"about_ca_topic_score_gemma":5.087346e-7,"domain_scores_codex":[0.9984705,0.000008097691,0.0004916206,0.0003134908,0.0004419759,0.0002742667],"domain_scores_gemma":[0.9989845,0.0001190296,0.0003512663,0.0002748257,0.0001163159,0.0001540566],"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":[0.0001941937,0.0001778053,0.0003801085,0.0005721105,0.00006487836,0.000001430161,0.0006060723,0.0000140374,0.9955986,0.001840011,0.000004966778,0.0005457823],"study_design_scores_gemma":[0.0006380142,0.00001871594,0.0001819818,0.00004783104,0.00004620864,0.000004295174,0.00007255786,0.00263023,0.9518204,0.04432314,0.0000124197,0.0002041996],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.987171,0.00002604728,0.002738439,0.00002038173,0.00001612795,0.00006716272,0.00009184598,0.00002918571,0.009839797],"genre_scores_gemma":[0.9989542,0.000003087586,0.000498131,0.00001356138,0.0003076794,0.000005408771,0.0001630172,0.00001876188,0.00003615152],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0437782,"threshold_uncertainty_score":0.9832611,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006299325544110513,"score_gpt":0.2428429099748245,"score_spread":0.236543584430714,"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."}}