{"id":"W2003237977","doi":"10.1016/s0301-0104(00)00343-8","title":"Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries","year":2001,"lang":"en","type":"article","venue":"Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of New Brunswick","funders":"","keywords":"Chemistry; Singlet state; Atomic physics; Excitation; Spectral line; Ground state; Symmetry (geometry); Triplet state; Spectrum (functional analysis); Benzene; Basis set; Molecule; Excited state; Computational chemistry; Physics; Quantum mechanics; Density functional theory","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":[0.000862337,0.0008001114,0.000726689,0.002658593,0.001871552,0.001434373,0.001628343,0.001258138,0.01169234],"category_scores_gemma":[0.002044259,0.0003479958,0.0008834132,0.001931521,0.002940794,0.00233591,0.001310376,0.00128567,0.0007496335],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001092775,"about_ca_system_score_gemma":0.0007739128,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001795851,"about_ca_topic_score_gemma":0.002360705,"domain_scores_codex":[0.999699,0.00006432793,0.00001135155,0.00002231613,0.0001185563,0.0000844817],"domain_scores_gemma":[0.999199,0.0003833201,0.00008462761,0.0001554038,0.00009130324,0.00008641327],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00003510734,0.00003265114,0.0001733632,0.00007917442,0.000004889361,0.00006942821,0.0001234106,0.009213863,0.0007536235,0.9858654,0.0008012245,0.002847862],"study_design_scores_gemma":[0.00004365847,0.00002522336,0.0006304872,0.00004777901,0.000008552524,0.0001360544,0.0002027984,0.1156985,0.000895642,0.8803601,0.001926823,0.00002439294],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6295642,0.002916412,0.05085494,0.003200535,0.0003949421,0.00007445776,0.0003219792,0.0001779626,0.3124946],"genre_scores_gemma":[0.9725414,0.001553791,0.00986578,0.0006356394,0.0003526998,0.00008016134,0.0001960619,0.00009047151,0.01468401],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01169234,"threshold_uncertainty_score":0.03911477,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01296779417182271,"score_gpt":0.2702494925325247,"score_spread":0.257281698360702,"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."}}