{"id":"W4417361636","doi":"10.1021/acs.jpca.5c06745","title":"Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties","year":2025,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"China Scholarship Council; National Natural Science Foundation of China","keywords":"Antiaromaticity; Aromaticity; Delocalized electron; Annulene; Singlet state; Molecular orbital; Spin (aerodynamics)","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":[0.0006284781,0.0003046458,0.0002156034,0.001759204,0.0002320001,0.0007855574,0.0002564224,0.0003113007,0.001237362],"category_scores_gemma":[0.002963456,0.0001228219,0.0002262207,0.0009309745,0.00124725,0.00156387,0.0004911532,0.0004033221,0.00009639207],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002954344,"about_ca_system_score_gemma":0.0002214502,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000277363,"about_ca_topic_score_gemma":0.0002804331,"domain_scores_codex":[0.9997326,0.00006215151,0.00001873286,0.00005683855,0.00009050419,0.00003928637],"domain_scores_gemma":[0.9983379,0.0007251462,0.0004627683,0.000220039,0.0001850428,0.00006911538],"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":[0.0006563478,0.000358318,0.06419312,0.000869219,0.0002467757,0.0006805647,0.0009077441,0.1516696,0.2748344,0.3837769,0.001428002,0.1203789],"study_design_scores_gemma":[0.00002276269,0.0004126819,0.07444157,0.00009274489,0.0001210635,0.0004803062,0.0006596844,0.600318,0.1033351,0.2161239,0.003848543,0.0001435741],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9048132,0.000731148,0.08524425,0.0002297956,0.00002522212,0.00002575554,0.0002754936,0.0001390679,0.008516091],"genre_scores_gemma":[0.9936904,0.0001264025,0.005836221,0.00001986641,0.00001177064,0.000009742022,0.00009162766,0.00001194902,0.0002021211],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001759204,"threshold_uncertainty_score":0.004139364,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005211963517921741,"score_gpt":0.1884856378686008,"score_spread":0.183273674350679,"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."}}