{"id":"W2143199039","doi":"10.3998/ark.5550190.0002.c13","title":"Geometry and energy of amidoenethiolate conformers formed by ring-opening of several thiazolium ions in base: a theoretical study using density functional theory","year":2001,"lang":"en","type":"article","venue":"ARKIVOC","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Saint Vincent University","funders":"Natural Sciences and Engineering Research Council of Canada; Mount Allison University; Killam Trusts; Dalhousie University; Mount Saint Vincent University","keywords":"Conformational isomerism; Chemistry; Ring (chemistry); Density functional theory; Protonation; Ion; Amide; Kinetic energy; Geometry; Computational chemistry; Crystallography; Molecule; Physics; Quantum mechanics; Mathematics; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004125059,0.0001622707,0.000300825,0.00009889629,0.00005697762,0.00001105159,0.0001060136,0.0001428474,0.0007527413],"category_scores_gemma":[0.0002425841,0.0001556285,0.00006536744,0.0002113968,0.0002033244,0.0001151895,0.0001244578,0.000254908,8.434231e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008940074,"about_ca_system_score_gemma":0.00005765431,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002179325,"about_ca_topic_score_gemma":0.00003679872,"domain_scores_codex":[0.9987311,0.00004481697,0.0004050216,0.0002631236,0.0002972901,0.0002586379],"domain_scores_gemma":[0.99898,0.0004676623,0.0001623183,0.0002106947,0.00007512497,0.000104182],"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":[0.0006414771,0.0003448897,0.01744914,0.00004872201,0.00009440356,0.00001125789,0.0003769193,0.00009825661,0.946642,0.03285548,0.00001885184,0.001418581],"study_design_scores_gemma":[0.004013507,0.0001341775,0.005425824,0.0001661794,0.0001430888,0.0001272589,0.004931254,0.01432989,0.9465181,0.02356496,0.0001623369,0.0004833997],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9874409,0.00004253678,0.009253743,0.00001620381,0.00005290809,0.00004812562,0.0000125041,0.00002101986,0.003112102],"genre_scores_gemma":[0.9993578,0.00002261912,0.0002767774,0.00006177359,0.00002733726,0.000006131299,0.00001643062,0.00001836653,0.0002128264],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01423163,"threshold_uncertainty_score":0.8241989,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01419495809098375,"score_gpt":0.2436847437148348,"score_spread":0.229489785623851,"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."}}