{"id":"W1996714169","doi":"10.1021/jp035677y","title":"Ab Initio Study of the Deamination of Formamidine","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Deamination; Transition state; Dissociation (chemistry); Tetrahedral carbonyl addition compound; Protonation; Density functional theory; Ab initio; Formamide; Computational chemistry; Tautomer; Kinetic isotope effect; Physical chemistry; Crystallography; Stereochemistry; Deuterium; Catalysis; Organic chemistry; Ion; Atomic physics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0005632344,0.0006644255,0.001105961,0.0008084005,0.001299601,0.0008512926,0.001448856,0.001662617,0.003670465],"category_scores_gemma":[0.001118378,0.000605509,0.0008976823,0.0009305834,0.0005786353,0.0007016065,0.0005159793,0.000865776,0.0005192219],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00151335,"about_ca_system_score_gemma":0.002054821,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01267088,"about_ca_topic_score_gemma":0.01033562,"domain_scores_codex":[0.9997482,0.00006385634,0.000006966395,0.00002170287,0.00009177739,0.000067644],"domain_scores_gemma":[0.9994408,0.000305846,0.00004113715,0.00004709296,0.0001338101,0.00003133856],"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":[0.0001121391,0.00007001227,0.000929866,0.000259573,0.0000429327,0.0003432104,0.0001024001,0.9746736,0.004587468,0.01409651,0.000821913,0.003960425],"study_design_scores_gemma":[0.00002966702,0.00003270993,0.0003580079,0.00001309989,0.000007633535,0.0000122504,0.0000267535,0.9969316,0.0006073018,0.001602858,0.0003713706,0.000006821442],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8841189,0.001317409,0.04795069,0.0007988421,0.0001179892,0.0001983854,0.00218837,0.0004673866,0.06284216],"genre_scores_gemma":[0.971778,0.0005622886,0.02295909,0.0001610279,0.00002788686,0.0003055577,0.0009627255,0.0001252475,0.003118091],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01267088,"threshold_uncertainty_score":0.02519423,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01259548738306834,"score_gpt":0.2504035270853161,"score_spread":0.2378080397022478,"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."}}