{"id":"W2091328196","doi":"10.1139/v06-048","title":"Component analysis of the X-C-Y anomeric effect (X = O, S; Y = F, OMe, NHMe) by DFT molecular orbital calculations and natural bond orbital analysis","year":2006,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Natural bond orbital; Chemistry; Conformational isomerism; Steric effects; Anomeric effect; Anomer; Molecular orbital; Crystallography; Computational chemistry; Stereochemistry; HOMO/LUMO; Molecule; Density functional theory; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000611151,0.0001771031,0.0005381148,0.0001125066,0.0001240858,0.00002991414,0.0002000234,0.00003514911,0.00005932737],"category_scores_gemma":[0.00001450776,0.0001390868,0.0005560369,0.001139995,0.0002301821,0.00007369689,0.00003054491,0.0002485127,2.595707e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008943198,"about_ca_system_score_gemma":0.0001056809,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00291859,"about_ca_topic_score_gemma":0.0002326516,"domain_scores_codex":[0.9989845,0.000018603,0.0004095994,0.0001550275,0.0001934235,0.0002388548],"domain_scores_gemma":[0.9989809,0.00007751717,0.0003996073,0.0002011582,0.0001411376,0.0001996385],"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":[0.00001510002,0.00006824996,0.430088,0.00003654327,0.009962736,0.00002572575,0.0001045316,0.01748494,0.5405138,0.0001384444,0.001306558,0.0002554911],"study_design_scores_gemma":[0.00161413,0.00004913175,0.1478948,0.00006744816,0.01688547,0.00002129923,0.0004824353,0.001758185,0.8249099,0.004630058,0.0007616088,0.0009255165],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964572,0.001165723,0.0004844192,0.00008877654,0.00003084152,0.00004210294,0.0002105302,0.000001999989,0.001518465],"genre_scores_gemma":[0.9996213,4.711505e-7,0.00007464364,0.000008861311,0.00007200288,0.000001909916,0.00009261931,0.00001059363,0.0001176356],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2843962,"threshold_uncertainty_score":0.5671797,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.001706712924666715,"score_gpt":0.193098504486307,"score_spread":0.1913917915616403,"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."}}