{"id":"W2048351684","doi":"10.1016/j.radphyschem.2004.06.012","title":"Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations","year":2004,"lang":"en","type":"article","venue":"Radiation Physics and Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Excited state; Molecular orbital; Chemistry; Ground state; Solvation; Electronegativity; Chemical physics; Computational chemistry; Atomic physics; Molecular physics; Ion; Molecule; Physics","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":[0.0004078469,0.0005557352,0.001389458,0.0007634865,0.001195128,0.00117488,0.001792946,0.001788327,0.004490595],"category_scores_gemma":[0.001591871,0.0005314065,0.0004990536,0.001340684,0.001021145,0.001079187,0.0004794859,0.001142092,0.0003188477],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002249648,"about_ca_system_score_gemma":0.001315596,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0148314,"about_ca_topic_score_gemma":0.008830407,"domain_scores_codex":[0.9998121,0.00005657121,0.000006476004,0.00002321671,0.00005594621,0.0000458608],"domain_scores_gemma":[0.9992348,0.0003930554,0.00009156864,0.0000841228,0.0001135988,0.00008281363],"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":[0.00008486524,0.00009844597,0.0006474601,0.00004647753,0.00001738424,0.0001061362,0.00003083736,0.9867468,0.001130849,0.009686574,0.0005159582,0.00088818],"study_design_scores_gemma":[0.00004710344,0.00001931441,0.0001825072,0.000003671848,0.000005925489,0.000006800536,0.0000163739,0.9981201,0.0003416566,0.001098355,0.0001534053,0.000004706912],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9717997,0.0004993632,0.01259925,0.0009917773,0.00005221225,0.00008197509,0.001010597,0.0002184196,0.0127466],"genre_scores_gemma":[0.9925129,0.0002330063,0.005172284,0.00008045274,0.00001807689,0.0001063217,0.0003753592,0.00006467008,0.001436868],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0148314,"threshold_uncertainty_score":0.02949011,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0155745973851227,"score_gpt":0.2474656234528159,"score_spread":0.2318910260676932,"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."}}