{"id":"W2121156661","doi":"10.1139/v06-059","title":"Ab initio charge density analysis of (B<sub>6</sub>C)<sup>2</sup> and B<sub>4</sub>C<sub>3</sub> species How to describe the bonding pattern?","year":2006,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Boron and Carbon Nanomaterials Research","field":"Materials Science","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"University of Manchester; Washington State University","keywords":"Hexacoordinate; Chemistry; Atoms in molecules; Molecule; Ab initio; Atom (system on chip); Density functional theory; Charge density; Carbon fibers; Covalent bond; Ab initio quantum chemistry methods; Atomic physics; Charge (physics); Crystallography; Ion; Computational chemistry; Topology (electrical circuits); Molecular physics; Silicon; Physics; Materials science; 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":[0.0001451746,0.000259352,0.0002544384,0.0007607602,0.0006076574,0.0003830392,0.000755316,0.0005510952,0.002759324],"category_scores_gemma":[0.0003324835,0.0001752352,0.0002693623,0.0004056677,0.0003201697,0.0005182534,0.0002272461,0.0003075888,0.0002573132],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005628995,"about_ca_system_score_gemma":0.0003227656,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001977338,"about_ca_topic_score_gemma":0.002705883,"domain_scores_codex":[0.9999408,0.00001182974,0.000001677241,0.000004709915,0.00002970462,0.00001131683],"domain_scores_gemma":[0.999935,0.00002387075,0.000007902885,0.000009287804,0.00001818573,0.000005643184],"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":[0.0002297015,0.0001800482,0.00513733,0.0008656097,0.00009789303,0.0004425601,0.0004178167,0.5217807,0.1543674,0.2824717,0.002910224,0.03109903],"study_design_scores_gemma":[0.0000189466,0.00003842794,0.00133743,0.00001535676,0.000009284949,0.00006787454,0.0001124337,0.9677936,0.01081762,0.01835229,0.001424247,0.00001247488],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9234154,0.0007363593,0.05736616,0.0002881384,0.00004898247,0.00005926851,0.0003650734,0.0002169716,0.01750382],"genre_scores_gemma":[0.9806945,0.0002765591,0.01742918,0.00004021592,0.000008624947,0.00005986854,0.0002951048,0.00004892306,0.001147],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002759324,"threshold_uncertainty_score":0.009230912,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01466535795414882,"score_gpt":0.2093214681759802,"score_spread":0.1946561102218314,"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."}}