{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003298378,0.000643401,0.0007411686,0.0004201038,0.001130364,0.0004929065,0.0009068776,0.001021588,0.00277625],"category_scores_gemma":[0.0004891113,0.0003212959,0.0005824904,0.0007659423,0.0005544786,0.000403361,0.0003955669,0.0007754789,0.0002839689],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001005811,"about_ca_system_score_gemma":0.0006253988,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009085128,"about_ca_topic_score_gemma":0.008920894,"domain_scores_codex":[0.9998593,0.00003391418,0.000003638515,0.00001126472,0.00005395178,0.00003782799],"domain_scores_gemma":[0.9997104,0.0001479049,0.00002624582,0.00003565705,0.00005199978,0.00002790149],"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":[0.0007290093,0.0005672613,0.007263352,0.001524491,0.0001984115,0.00171297,0.0008092042,0.8310493,0.08397952,0.04668695,0.004625304,0.02085419],"study_design_scores_gemma":[0.00009728457,0.0002849129,0.002925204,0.0000450703,0.000038376,0.00009221723,0.0001609606,0.9793957,0.01234467,0.003644032,0.0009468428,0.00002461631],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9846724,0.0005748093,0.003140517,0.0002433766,0.00004244621,0.0000346071,0.0001919135,0.0001058476,0.01099406],"genre_scores_gemma":[0.9954231,0.0004447896,0.002686406,0.0000639547,0.00001763038,0.00004481745,0.0001955255,0.00003097387,0.00109262],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009085128,"threshold_uncertainty_score":0.0180645,"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."}}