{"id":"W2088727683","doi":"10.1139/v03-049","title":"An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate","year":2003,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada; Forskningsrådet om Hälsa, Arbetsliv och Välfärd","keywords":"Chemistry; Bent molecular geometry; Ab initio; Molecular orbital; Steric effects; Lone pair; Computational chemistry; Aromaticity; Ab initio quantum chemistry methods; Crystallography; Ring (chemistry); Methyl group; Stereochemistry; Molecule; Group (periodic table); Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"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":[0.0004366473,0.0007193856,0.001192632,0.001181909,0.001623948,0.0008804145,0.001300967,0.001390738,0.006410569],"category_scores_gemma":[0.0009234973,0.0004676921,0.000608788,0.001250193,0.000843471,0.0006778748,0.0005125531,0.0009572082,0.0004973839],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002291425,"about_ca_system_score_gemma":0.001540309,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01699676,"about_ca_topic_score_gemma":0.0166856,"domain_scores_codex":[0.999832,0.00003521992,0.000003937853,0.0000113385,0.00005885308,0.00005857507],"domain_scores_gemma":[0.9995992,0.0001979976,0.00003459724,0.00003547898,0.00009008405,0.00004275939],"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":[0.0003630786,0.0001502533,0.002679177,0.0004053901,0.00007955443,0.0008176915,0.0002731166,0.9325921,0.004199328,0.04626187,0.003223404,0.008955089],"study_design_scores_gemma":[0.0001544052,0.0001174314,0.0009871791,0.00002547509,0.00002414594,0.00004451031,0.0001623525,0.9917063,0.00107439,0.004953437,0.0007306652,0.00001985588],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9546297,0.0004812438,0.009191858,0.0004788741,0.00004437695,0.0001012808,0.0009851619,0.000255399,0.03383221],"genre_scores_gemma":[0.9901062,0.0002369885,0.006822626,0.00007825118,0.00001502997,0.0001344743,0.0005089683,0.0000736204,0.00202392],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01699676,"threshold_uncertainty_score":0.03379565,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008499227168621457,"score_gpt":0.2223662380248145,"score_spread":0.2138670108561931,"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."}}