{"id":"W2120492169","doi":"10.1021/jp0372892","title":"An ab Initio Study of S<sub>N</sub>2 Reactivity at C6 in Hexopyranose Derivatives. I. Influence of Dipole−Dipole Interactions in the Transition Structure","year":2004,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Dipole; Ab initio; Reactivity (psychology); Chemistry; Computational chemistry; Ab initio quantum chemistry methods; Chemical physics; Molecular physics; Physics; Condensed matter physics; Organic chemistry; Molecule; Medicine","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001763919,0.000195051,0.0003737104,0.00003460075,0.00006779417,0.0000125502,0.0004620202,0.00007414037,0.00002660608],"category_scores_gemma":[0.0000698949,0.0001283084,0.000121226,0.0002927528,0.0002144545,0.0002410033,0.00003269227,0.0009921863,3.056629e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001480967,"about_ca_system_score_gemma":0.0000806427,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006614597,"about_ca_topic_score_gemma":0.00008197614,"domain_scores_codex":[0.9986472,0.0001222863,0.0004866485,0.0001464505,0.00042371,0.0001737575],"domain_scores_gemma":[0.998806,0.0001499068,0.0005085494,0.0003803982,0.0001013919,0.00005374754],"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":[0.0005053199,0.001246893,0.000208306,0.0000996136,0.00005091037,0.00002923855,0.0112772,0.03249349,0.953993,0.00002003778,0.000001704887,0.00007429692],"study_design_scores_gemma":[0.001352468,0.0001674584,0.01026014,0.0001712964,0.00008031177,0.0001088732,0.0030671,0.0001304109,0.9820975,0.002450821,0.00000203312,0.0001115511],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9994918,0.00002795718,0.0000695286,0.000111484,0.000007252048,0.00008959557,0.00003203278,0.000004419687,0.0001659523],"genre_scores_gemma":[0.99981,0.000009882471,0.00001175202,0.00003218751,0.0001133498,0.000003308558,0.000005970443,0.00001233358,0.000001190459],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03236308,"threshold_uncertainty_score":0.5232266,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006816545215434144,"score_gpt":0.2704228887744355,"score_spread":0.2636063435590014,"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."}}