{"id":"W2326254203","doi":"10.1139/cjc-2012-0468","title":"Computational studies on a high density cage compound hexanitrohexaazaisowurtzitane derivative","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Bond-dissociation energy; Density functional theory; Detonation velocity; Detonation; Lattice energy; Standard enthalpy of formation; Computational chemistry; Thermal stability; Dissociation (chemistry); Crystal structure; Derivative (finance); Thermodynamics; Bond length; Physical chemistry; Cage; Crystallography; 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":[0.0002242241,0.0004852851,0.001072553,0.0004802468,0.0006943667,0.0005955402,0.0007762471,0.0008523234,0.004732298],"category_scores_gemma":[0.0003122494,0.0003018285,0.0005278131,0.000647868,0.0004035383,0.0004490061,0.0003394068,0.0005154206,0.0002258974],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007533431,"about_ca_system_score_gemma":0.001067185,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008963418,"about_ca_topic_score_gemma":0.01077122,"domain_scores_codex":[0.9999368,0.00001328422,0.000002197306,0.000009357926,0.00001554333,0.00002290136],"domain_scores_gemma":[0.9998499,0.00007583444,0.00001519083,0.000008987206,0.00003189482,0.00001818366],"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":[0.0004121402,0.0002756675,0.002985424,0.0007510131,0.000133794,0.0008282984,0.00006022661,0.9658741,0.00845084,0.01198948,0.002029204,0.006209855],"study_design_scores_gemma":[0.0001666239,0.0003460986,0.001053707,0.00001921217,0.00006004161,0.00006152463,0.00009037853,0.9935168,0.002167839,0.0009596773,0.001545531,0.00001256432],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9815071,0.001073142,0.003943206,0.0002883164,0.00004927148,0.00005841159,0.0009524243,0.00007586039,0.01205237],"genre_scores_gemma":[0.9885957,0.0006880568,0.007285648,0.00009724384,0.00001607071,0.0001296182,0.0007751168,0.00003231219,0.002380176],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008963418,"threshold_uncertainty_score":0.01782244,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009362993943102686,"score_gpt":0.1898760490124607,"score_spread":0.180513055069358,"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."}}