{"id":"W1951177709","doi":"10.1139/cjc-2013-0287","title":"A comparative theoretical study of heterocycle-functionalized tetrazolate- and tetrazolate-1-oxide-based dianionic salts","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Priority Academic Program Development of Jiangsu Higher Education Institutions; National Natural Science Foundation of China","keywords":"Chemistry; Tetrazine; Detonation; Salt (chemistry); Standard enthalpy of formation; Inorganic chemistry; Oxide; Computational chemistry; Physical chemistry; Organic chemistry; Explosive material","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002246476,0.000437345,0.0005846185,0.0003616221,0.0004052905,0.0003371573,0.0006184165,0.0004101045,0.001977411],"category_scores_gemma":[0.0003293128,0.0001885544,0.0004399437,0.0003281691,0.0003222331,0.0004648285,0.0002520416,0.0002660384,0.0002693127],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005182902,"about_ca_system_score_gemma":0.0004137507,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001405943,"about_ca_topic_score_gemma":0.00254437,"domain_scores_codex":[0.9999065,0.00001064959,0.000004757202,0.000009695053,0.00005231263,0.00001604659],"domain_scores_gemma":[0.9999032,0.00004327708,0.00001296491,0.00001034132,0.0000242104,0.000005949013],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003178922,0.0002109717,0.003979927,0.001791804,0.0001085099,0.0007135278,0.000179354,0.5532495,0.339715,0.0789866,0.0008509754,0.01989591],"study_design_scores_gemma":[0.00004448677,0.0004705515,0.001717298,0.00003366352,0.00005544701,0.0001432315,0.0001055788,0.8754225,0.1132875,0.005415597,0.003273095,0.00003095228],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9672602,0.001304106,0.01433429,0.0001232253,0.00004020697,0.0000658641,0.0002178925,0.00005306014,0.01660111],"genre_scores_gemma":[0.9884357,0.001094959,0.008133759,0.00003498917,0.000006333843,0.00009125107,0.0002764717,0.00002113955,0.001905303],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001977411,"threshold_uncertainty_score":0.006615102,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006680605817940483,"score_gpt":0.1890982738217734,"score_spread":0.1824176680038329,"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."}}