{"id":"W2048605775","doi":"10.1063/1.4795495","title":"Simulation studies of the Cl− + CH3I SN2 nucleophilic substitution reaction: Comparison with ion imaging experiments","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":67,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"Deutsche Forschungsgemeinschaft; National Science Foundation","keywords":"SN2 reaction; Scattering; Chemistry; Work (physics); Reaction mechanism; Ion; Reaction dynamics; Atomic physics; Chemical physics; Physics; Thermodynamics; Stereochemistry; Molecule; Optics","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":[0.0005028747,0.0005989276,0.0007603789,0.0003811117,0.000557129,0.0004894466,0.001048245,0.0009148364,0.002370773],"category_scores_gemma":[0.001274385,0.0002988162,0.0006141695,0.0005387869,0.0006106435,0.0006407305,0.0004154423,0.0007809757,0.0001731816],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001199895,"about_ca_system_score_gemma":0.0008430089,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009653089,"about_ca_topic_score_gemma":0.004395432,"domain_scores_codex":[0.9998432,0.0000236778,0.000006608039,0.00002686887,0.00004951574,0.00005016052],"domain_scores_gemma":[0.9993123,0.0004607176,0.00004643325,0.00003934862,0.00008373615,0.00005745203],"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":[0.0005721777,0.0002355785,0.004552172,0.0001861791,0.00007384089,0.0004049539,0.000313421,0.9642691,0.01885515,0.006280697,0.0007854017,0.003471247],"study_design_scores_gemma":[0.00007940827,0.0001495271,0.0007408268,0.00000642794,0.00001219495,0.00003148769,0.00006856836,0.992155,0.005493882,0.0007314491,0.0005175369,0.00001367149],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9857226,0.0002266198,0.004807199,0.0002931731,0.00002805089,0.00006727847,0.0004798139,0.00009882318,0.008276424],"genre_scores_gemma":[0.993504,0.0002633016,0.004423998,0.00008108046,0.000009081969,0.00007738537,0.000509955,0.00004068468,0.001090489],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009653089,"threshold_uncertainty_score":0.01919383,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03404853031365843,"score_gpt":0.3210754922736687,"score_spread":0.2870269619600102,"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."}}