{"id":"W1963752629","doi":"10.1021/jp0403240","title":"Resolution of Carvedilol's Conformational Surface via Gas and Solvent Phase Density Functional Theory Optimizations and NMR Spectroscopy","year":2004,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Conformational isomerism; Density functional theory; Solvent effects; Nuclear magnetic resonance spectroscopy; Intramolecular force; Spectroscopy; Solvent; Computational chemistry; Molecule; Stereochemistry; 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":[0.0004510087,0.0006640207,0.0006892578,0.0005211214,0.0005041557,0.0005005534,0.0005716153,0.0004928279,0.001903707],"category_scores_gemma":[0.0006375527,0.0003034932,0.0004770576,0.0005255758,0.0004255117,0.0003899095,0.0003327927,0.000653194,0.0001946407],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007329467,"about_ca_system_score_gemma":0.001250127,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004669161,"about_ca_topic_score_gemma":0.005854563,"domain_scores_codex":[0.9998453,0.000043602,0.000006288309,0.00001428456,0.00005658059,0.00003385919],"domain_scores_gemma":[0.9997788,0.0001259824,0.00002053044,0.00001638335,0.00004821454,0.00001003281],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003230158,0.0002056688,0.002170442,0.0002842094,0.00006141222,0.0003815078,0.0001405301,0.9405471,0.02668164,0.01261353,0.001284919,0.01530601],"study_design_scores_gemma":[0.00004658936,0.0001143756,0.0005224182,0.00001012522,0.00001641619,0.00002176344,0.00009144313,0.991518,0.005379701,0.001554862,0.0007122026,0.00001224722],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9402207,0.0006073511,0.04697496,0.0003033773,0.00003441945,0.00007699455,0.0007209749,0.0002703754,0.01079076],"genre_scores_gemma":[0.9606727,0.0003390858,0.03690701,0.00006223472,0.00001014819,0.0002192685,0.0008568961,0.00008329283,0.000849407],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004669161,"threshold_uncertainty_score":0.00928396,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009714755148032292,"score_gpt":0.2683525170948513,"score_spread":0.258637761946819,"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."}}