{"id":"W2047771952","doi":"10.1021/ic801028m","title":"Amidolithium and Amidoaluminum Catalyzed Synthesis of Substituted Guanidines: An Interplay of DFT Modeling and Experiment","year":2008,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"Centre in Green Chemistry and Catalysis; University of Ottawa","funders":"","keywords":"Chemistry; Carbodiimide; Amine gas treating; Catalysis; Amide; Lithium (medication); Density functional theory; Molecule; Combinatorial chemistry; Organic chemistry; Computational chemistry","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":[0.0003133555,0.0003219628,0.0004266973,0.0002199869,0.0002764353,0.0002636465,0.0005695688,0.0004115069,0.001141606],"category_scores_gemma":[0.0003326239,0.0001856338,0.0002607156,0.0002034692,0.0002402675,0.0004216995,0.000156914,0.0002569969,0.0001064889],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006970981,"about_ca_system_score_gemma":0.0005548624,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002671766,"about_ca_topic_score_gemma":0.003457857,"domain_scores_codex":[0.9999218,0.00001975406,0.000003879018,0.0000109915,0.00002697609,0.00001653901],"domain_scores_gemma":[0.999896,0.00005659015,0.00001531353,0.000009268462,0.00001678758,0.000005992141],"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":[0.0006776583,0.0002938629,0.003169902,0.001111396,0.00008563598,0.0006409776,0.0002815083,0.7428826,0.1711119,0.05661283,0.000976623,0.02215522],"study_design_scores_gemma":[0.00008171475,0.000210068,0.0004753231,0.00001544278,0.00001548546,0.00002679141,0.00004011918,0.954735,0.04037321,0.003089819,0.0009232694,0.00001380962],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9686908,0.0007880331,0.0201812,0.0002076356,0.00002844226,0.00004444278,0.0002380447,0.0001245839,0.009696911],"genre_scores_gemma":[0.9876609,0.0004433841,0.01109709,0.00002056789,0.000004981665,0.00006622283,0.0001634822,0.00001685134,0.0005265213],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002671766,"threshold_uncertainty_score":0.005312443,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009455104428789517,"score_gpt":0.2348874289822147,"score_spread":0.2254323245534252,"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."}}