{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008310756,0.000171201,0.0003184707,0.00001903351,0.00004451005,0.000006464549,0.0001532749,0.0001667282,0.00003949552],"category_scores_gemma":[0.00015895,0.0001625012,0.00007583696,0.00007671317,0.0002218112,0.000006764499,0.0001348519,0.00006043132,2.875643e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001265114,"about_ca_system_score_gemma":0.00004330979,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001129646,"about_ca_topic_score_gemma":0.000006219756,"domain_scores_codex":[0.9990128,0.0000156711,0.0003453864,0.0003544888,0.0001206853,0.0001509423],"domain_scores_gemma":[0.9993209,0.00002303679,0.0001233282,0.0003423403,0.00008181162,0.0001085766],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00004661936,0.0000977991,0.001985109,0.00009759035,0.00008589606,0.000001943913,0.0001393401,0.00001116817,0.9973425,0.000002255086,0.00001309827,0.0001767228],"study_design_scores_gemma":[0.0002249388,0.00001580064,0.0001676362,0.0000418124,0.00005981147,0.0000473205,0.0003041982,0.0008043617,0.9981246,0.000009441184,0.00003001646,0.0001700438],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998368,0.001179791,0.0001946938,0.00001896667,0.00001177112,0.00004186164,0.00002594101,0.000008387186,0.0001505439],"genre_scores_gemma":[0.9990243,0.0004789646,0.0002984774,0.000008356785,0.0000707393,0.000007348542,0.00004676061,0.00001824359,0.00004682366],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001817473,"threshold_uncertainty_score":0.6626607,"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."}}