{"id":"W2094556025","doi":"10.1021/jp034952d","title":"Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":210,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Delocalized electron; Aromaticity; Chemistry; Bond order; Electron density; Electron delocalization; Atoms in molecules; Electron; Bond energy; Critical point (mathematics); Density functional theory; Chemical physics; Computational chemistry; Molecule; Bond length; Physics; Quantum mechanics; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003200153,0.0002861169,0.0002350067,0.001152915,0.0003150765,0.0005206113,0.0003550974,0.0002381735,0.0016204],"category_scores_gemma":[0.0009615921,0.00008068208,0.0002038015,0.0005656133,0.0009251226,0.0008186041,0.0004779276,0.0003294158,0.0001567143],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000396606,"about_ca_system_score_gemma":0.0001824701,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005684185,"about_ca_topic_score_gemma":0.0004023091,"domain_scores_codex":[0.9998552,0.00003562211,0.000005652923,0.00001764536,0.00006259063,0.00002340646],"domain_scores_gemma":[0.9996073,0.00017413,0.00007998397,0.00005656367,0.00004832853,0.00003369811],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00004378648,0.00005311469,0.003302461,0.0001209845,0.00002780118,0.0001778971,0.0001905311,0.1079455,0.01285595,0.8539913,0.0006046632,0.02068594],"study_design_scores_gemma":[0.000006029699,0.00007215508,0.003670755,0.00002957225,0.00001093078,0.0001484917,0.00007862625,0.4347522,0.004424235,0.5538489,0.002921343,0.00003670393],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6774943,0.003582656,0.2824534,0.0006747989,0.0001222026,0.00006161705,0.0002296419,0.0001620504,0.0352192],"genre_scores_gemma":[0.985818,0.0007283252,0.01186843,0.00004331631,0.00004855329,0.00004799922,0.00005683622,0.0000231894,0.001365441],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0016204,"threshold_uncertainty_score":0.005420804,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006566941510484075,"score_gpt":0.2140414886863782,"score_spread":0.2074745471758942,"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."}}