{"id":"W1905743047","doi":"10.1139/cjc-2015-0187","title":"Comparative DFT-D studies on structural and absorption properties of crystalline 3,3′-dinitroamino-4,4′-azoxyfurazan, 3,3′-dinitro-4,4′-azoxyfurazan, and 3,4-bis(3-nitrofurazan-4-yl)furoxan under high pressures","year":2015,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Furoxan; Chemistry; Density functional theory; Computational chemistry; Absorption (acoustics); Compression (physics); Crystal structure; Crystallography; Thermodynamics; Organic chemistry; Materials science; Composite 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002308488,0.0002930743,0.0005922313,0.000123055,0.00008543497,0.00007910681,0.0001624212,0.0001347968,0.00003918066],"category_scores_gemma":[0.00009717169,0.0002440423,0.00005316164,0.0000960886,0.0002965023,0.0002045785,0.00002382208,0.0002571864,8.496026e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001257941,"about_ca_system_score_gemma":0.0002376409,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002446211,"about_ca_topic_score_gemma":0.0004458718,"domain_scores_codex":[0.9986251,0.00004364899,0.0006151278,0.0001744624,0.0002517072,0.0002899699],"domain_scores_gemma":[0.9985906,0.00004500334,0.0002655888,0.000161583,0.0004320416,0.0005052108],"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":[0.0004690272,0.00003760235,0.001220478,0.001439166,0.0009034989,0.00008163317,0.004691806,0.06434371,0.9219319,0.0007021125,0.003616778,0.0005622612],"study_design_scores_gemma":[0.002677168,0.0005127631,0.003917376,0.00086555,0.0002395958,0.0004470591,0.007603181,0.001944162,0.9774116,0.002621277,0.001025999,0.0007342605],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.991094,0.007679021,0.00002421047,0.0001659484,0.0004108287,0.00009910833,0.00003963945,0.00002176131,0.0004655084],"genre_scores_gemma":[0.9991738,0.000182185,0.0001932987,0.00003508262,0.0002532544,0.000005267257,0.00001169781,0.00002855058,0.0001168812],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06239955,"threshold_uncertainty_score":0.9951757,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04304827573879449,"score_gpt":0.2331813769318621,"score_spread":0.1901331011930676,"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."}}