{"id":"W4417539544","doi":"10.1021/acs.jctc.5c01291","title":"Failure of Hund’s J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) Complexes","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Trinity College","funders":"European Regional Development Fund; Engineering and Physical Sciences Research Council; Grand Équipement National De Calcul Intensif; Trinity College Dublin","keywords":"Adiabatic process; Linear subspace; Density functional theory; Series (stratigraphy); Valence (chemistry); Covalent bond; Hubbard model; Invariant (physics); Molecule","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":[0.0006890623,0.0002967197,0.0005646147,0.000442536,0.0005615242,0.0005488189,0.001011124,0.000511835,0.001233391],"category_scores_gemma":[0.001449289,0.0001318524,0.000160104,0.0004336929,0.0005102893,0.0004282368,0.0004512414,0.0005858227,0.0001321892],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002907826,"about_ca_system_score_gemma":0.0003646153,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001634951,"about_ca_topic_score_gemma":0.003253829,"domain_scores_codex":[0.9998218,0.00006862498,0.000009773032,0.00001290732,0.00006073485,0.00002606298],"domain_scores_gemma":[0.9996675,0.000148428,0.00002061335,0.00008965054,0.00005225416,0.00002160704],"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":[0.001443989,0.0006065293,0.01223251,0.001493311,0.000158238,0.001252162,0.0009549938,0.4655292,0.1474892,0.2302622,0.005238327,0.1333393],"study_design_scores_gemma":[0.0000476279,0.0004343062,0.004123725,0.00004880715,0.00002614056,0.0001821925,0.0002993061,0.9367556,0.03882495,0.01777674,0.001447457,0.0000331334],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9689124,0.0005501488,0.02190084,0.0002980091,0.00002471031,0.00003180795,0.0001540373,0.0004350367,0.007692927],"genre_scores_gemma":[0.9936218,0.000141472,0.005808938,0.00003700594,0.000004284917,0.00002072069,0.00007426667,0.00003795356,0.000253606],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001634951,"threshold_uncertainty_score":0.004126132,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01781407518174031,"score_gpt":0.292741355154066,"score_spread":0.2749272799723257,"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."}}