{"id":"W2115538773","doi":"10.1139/v05-176","title":"S<sub>N</sub>2 and S<sub>N</sub>2′ reaction dynamics of cyclopropenyl chloride with halide ion A direct ab initio molecular dynamics (MD) study","year":2005,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Japan Society for the Promotion of Science","keywords":"Chemistry; Halide; Halogen; Ab initio; Reaction mechanism; Chloride; Methylene; Ion; Ab initio quantum chemistry methods; Computational chemistry; Atom (system on chip); Reaction dynamics; Molecular dynamics; Molecule; Physical chemistry; Inorganic chemistry; Medicinal chemistry; Catalysis; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001366142,0.0004541877,0.0003629198,0.0002005325,0.0005297067,0.0003656834,0.0005659075,0.0004100573,0.00326414],"category_scores_gemma":[0.0004645005,0.0002779639,0.0003808827,0.0001955921,0.0005122347,0.0005090119,0.0002534032,0.0003841218,0.0001958875],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00130199,"about_ca_system_score_gemma":0.000929963,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01442058,"about_ca_topic_score_gemma":0.006791875,"domain_scores_codex":[0.999949,0.000007290989,0.00000149842,0.000008045837,0.00001747469,0.00001664789],"domain_scores_gemma":[0.9997724,0.0001202064,0.00002964003,0.0000125511,0.00004033963,0.00002492283],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003767245,0.0001578487,0.009582922,0.000207266,0.00007688019,0.0007164946,0.0003029472,0.9211708,0.05197857,0.01003105,0.0006226492,0.004775759],"study_design_scores_gemma":[0.00009325477,0.0001204098,0.002482822,0.000006653546,0.00001515388,0.00007437706,0.00004884544,0.9748955,0.02067671,0.0009169585,0.0006499293,0.00001941385],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9899266,0.0001651509,0.004046827,0.0001077627,0.00001256341,0.00002414577,0.000158348,0.0000644895,0.005494071],"genre_scores_gemma":[0.9975636,0.00009125584,0.001168061,0.00001738711,0.000002580666,0.00002494853,0.0001114237,0.00001507475,0.001005732],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01442058,"threshold_uncertainty_score":0.02867329,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004002850449083826,"score_gpt":0.1955402017109949,"score_spread":0.1915373512619111,"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."}}