{"id":"W2117156652","doi":"10.13179/canchemtrans.2014.02.03.0112","title":"Theoretical Study of the Stability of Tautomers and Conformers of Isatin-3-Thiosemicarbazone (IBT)","year":2014,"lang":"en","type":"article","venue":"Canadian Chemical Transactions","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Conformational isomerism; Tautomer; Natural bond orbital; Chemistry; Imine; Hydrogen bond; Computational chemistry; Crystallography; Molecule; Density functional theory; Isatin; Ring (chemistry); Stereochemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0005065109,0.00009407331,0.0002884418,0.0000542579,0.00005126485,0.000009875319,0.0002691784,0.00008454335,0.001726178],"category_scores_gemma":[0.0002669594,0.00006971392,0.00005606621,0.000196147,0.001529795,0.00004412061,0.00001649692,0.0001402916,0.00000256765],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005480609,"about_ca_system_score_gemma":0.0002142791,"about_ca_topic_candidate":true,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008784861,"about_ca_topic_score_gemma":0.003408754,"domain_scores_codex":[0.9987383,0.0001452031,0.0003979295,0.0001888297,0.0002811326,0.0002486393],"domain_scores_gemma":[0.9988389,0.0003422876,0.00006985339,0.0003517653,0.000140444,0.0002567663],"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":[0.00003021585,0.0001157537,0.0004199641,0.00007796483,0.00001229162,1.324407e-7,0.0005309792,0.000005029847,0.9952174,0.003325377,0.000003206228,0.0002616574],"study_design_scores_gemma":[0.0003815916,0.0001098584,0.001347763,0.00001978171,0.00003412709,0.00000176927,0.0007158628,0.0002502565,0.9965935,0.0004449102,0.00003044007,0.00007009048],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978111,0.000005573362,0.000133407,0.0002444002,0.00008201358,0.0003094857,0.0001612391,0.000007347275,0.001245476],"genre_scores_gemma":[0.9995187,0.000001916404,0.0004225666,0.0000197684,0.00001219951,0.00001000024,0.000001168774,0.000009414556,0.000004252379],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005376107,"threshold_uncertainty_score":0.9991864,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01266493421430572,"score_gpt":0.2421899987202353,"score_spread":0.2295250645059296,"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."}}