{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000314051,0.0001034283,0.0002878354,0.00001889651,0.00002814659,0.00000641799,0.0002192178,0.00004515658,0.000003341742],"category_scores_gemma":[0.0002269052,0.00006047033,0.00008352826,0.0001522886,0.0000990295,0.0000470026,0.00002743386,0.0002507935,8.487155e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006290215,"about_ca_system_score_gemma":0.0000423449,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002020389,"about_ca_topic_score_gemma":0.000006941628,"domain_scores_codex":[0.9991014,0.00006387733,0.0004032367,0.0000664009,0.0002160172,0.0001490954],"domain_scores_gemma":[0.9991497,0.00024729,0.0003802432,0.000189882,0.000004649593,0.00002827875],"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":[0.000066008,0.0001413867,0.003775369,0.00007737026,0.00002274176,7.536449e-7,0.0005347047,0.00006964759,0.9951429,0.00004506004,0.000005675796,0.0001183902],"study_design_scores_gemma":[0.0003399236,0.00002907813,0.001731476,0.0003126622,0.00004275052,0.00004709991,0.0001190485,0.001758943,0.9875574,0.007984774,0.00001420943,0.00006268672],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9965917,0.0001487996,0.00001094686,0.0000992099,0.000004209917,0.00002782226,2.144693e-7,0.00000180486,0.003115311],"genre_scores_gemma":[0.9998764,0.0000170121,0.00000977084,0.000007976822,0.00002881987,8.96089e-7,2.078017e-7,0.00000802477,0.00005089489],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007939714,"threshold_uncertainty_score":0.2465909,"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."}}