{"id":"W1197602725","doi":"10.1007/s11224-015-0655-z","title":"Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study","year":2015,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Canadian Nautical Research Society","funders":"Hungarian Scientific Research Fund","keywords":"Chemistry; Thermal decomposition; X-ray photoelectron spectroscopy; Basis set; Molecule; Physical chemistry; Ionization energy; Infrared; Computational chemistry; Infrared spectroscopy; Ground state; Ionization; Density functional theory; Atomic physics; Organic chemistry; Nuclear magnetic resonance; Quantum mechanics","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00003770645,0.0002972832,0.0003874643,0.00001403934,0.00007781627,0.00003054886,0.0001429543,0.00005972994,0.00005502549],"category_scores_gemma":[0.00001319546,0.0002617617,0.00005067343,0.0001069826,0.000215564,0.0001435084,0.0002052856,0.0003080661,4.211937e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005315529,"about_ca_system_score_gemma":0.00005551504,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004709928,"about_ca_topic_score_gemma":5.567749e-7,"domain_scores_codex":[0.9987696,0.00001575147,0.0002970225,0.0003835925,0.0002255219,0.0003084489],"domain_scores_gemma":[0.9992873,0.00004297967,0.0001776197,0.0002278449,0.000102327,0.0001619047],"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":[0.0001351465,0.00003625902,0.01989719,0.00004368442,0.0001414583,0.000001037466,0.0006696211,0.00001810987,0.9784628,0.0001541743,0.00006233259,0.0003782366],"study_design_scores_gemma":[0.001392888,0.00007071596,0.001355243,0.00001171796,0.00008171287,0.000006374742,0.001123553,0.0001194296,0.9061478,0.0894113,0.000008719534,0.000270592],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982019,0.0002585244,0.00003658121,0.00002333294,0.00004609633,0.0002058193,0.00007904154,0.00003075842,0.00111794],"genre_scores_gemma":[0.9989161,0.000001579815,0.0006171025,0.00000849867,0.0003324982,0.0000107873,0.0000601034,0.00002414566,0.00002921185],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08925712,"threshold_uncertainty_score":0.9999834,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00657766520751975,"score_gpt":0.2630252882893196,"score_spread":0.2564476230817999,"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."}}