{"id":"W4416508563","doi":"10.1021/acs.jctc.5c01327","title":"Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Innovation Cluster (Canada)","funders":"Novo Nordisk Fonden; Syddansk Universitet; Novo Nordisk; European Commission; H2020 Marie Skłodowska-Curie Actions; Research Executive Agency; Danmarks Frie Forskningsfond; Villum Fonden","keywords":"Diradical; Density functional theory; Spins; Singlet state; Unpaired electron; Spin (aerodynamics); Coupling (piping); Quantum; Time-dependent 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":[0.001854332,0.001325764,0.0023234,0.001573957,0.001423882,0.001425001,0.00325986,0.002390119,0.002856461],"category_scores_gemma":[0.001384381,0.0006242754,0.001786072,0.001278282,0.00217221,0.001473533,0.00181131,0.001812663,0.0005016676],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001427924,"about_ca_system_score_gemma":0.001618688,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006542419,"about_ca_topic_score_gemma":0.007266632,"domain_scores_codex":[0.9989069,0.0006300635,0.00003225142,0.00005162248,0.0002417498,0.0001374882],"domain_scores_gemma":[0.9988488,0.0006044423,0.00005553431,0.0001667504,0.0001891374,0.0001354206],"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":[0.0001310711,0.0002461585,0.0006823641,0.0004832401,0.0001681416,0.000595403,0.0001675163,0.7657477,0.003284558,0.213123,0.002039432,0.01333138],"study_design_scores_gemma":[0.00001557343,0.0000173069,0.00007835357,0.000008731537,0.000006622172,0.0000151691,0.00001271436,0.9851106,0.0001936891,0.01426902,0.0002619616,0.00001012645],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3446185,0.004033143,0.6124987,0.001683735,0.000446672,0.0003858854,0.0007099069,0.0008774386,0.03474592],"genre_scores_gemma":[0.8737703,0.001672946,0.1114757,0.0008123106,0.0001808404,0.0008299956,0.0007018115,0.00037714,0.01017901],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006542419,"threshold_uncertainty_score":0.01300865,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00883859721641469,"score_gpt":0.2257264910358538,"score_spread":0.2168878938194391,"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."}}