{"id":"W2993827710","doi":"10.1139/cjc-2019-0399","title":"Computational study of energetic derivatives of 3,3′-bridged ditriazoles","year":2019,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Science Challenge Project; National Natural Science Foundation of China","keywords":"Detonation; Chemistry; Substituent; Standard enthalpy of formation; Density functional theory; Thermal decomposition; Ring (chemistry); Detonation velocity; Computational chemistry; Thermal; Physical chemistry; Explosive material; Thermodynamics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000285729,0.0006131568,0.001107739,0.0004929195,0.0004597955,0.0007090126,0.0007483588,0.001042284,0.003503377],"category_scores_gemma":[0.0005190804,0.0003679826,0.0007439889,0.0005124325,0.0003645614,0.0005277148,0.0003411273,0.0006077547,0.0002203274],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007925595,"about_ca_system_score_gemma":0.0007893355,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005882421,"about_ca_topic_score_gemma":0.00847653,"domain_scores_codex":[0.9999194,0.00001676281,0.000002973143,0.0000127973,0.00001672369,0.00003130925],"domain_scores_gemma":[0.9998023,0.0001180081,0.00002208571,0.00000966925,0.00003011295,0.00001786701],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003188667,0.0001761516,0.002078613,0.0005204794,0.00008972718,0.0004023295,0.000027599,0.9793697,0.005212705,0.005848462,0.001038909,0.004916438],"study_design_scores_gemma":[0.00009849148,0.0003063265,0.0006333586,0.0000207638,0.00005972505,0.00003818905,0.00005419085,0.9948185,0.002002733,0.0007805504,0.001176172,0.00001107425],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9761822,0.001959148,0.006681626,0.0003165643,0.00006905031,0.0000595808,0.00104879,0.00008186777,0.01360116],"genre_scores_gemma":[0.9888372,0.0007846751,0.007269897,0.0001110275,0.00001316385,0.0001179571,0.0007711503,0.00003063484,0.002064123],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005882421,"threshold_uncertainty_score":0.01172,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004840681165167462,"score_gpt":0.1753079394563038,"score_spread":0.1704672582911363,"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."}}