{"id":"W2153196548","doi":"10.1139/v09-094","title":"Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence Mn <sup>IV</sup> Mn <sup>III</sup> complexes","year":2009,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Deutsche Forschungsgemeinschaft","keywords":"Chemistry; Electron paramagnetic resonance; Hyperfine structure; Density functional theory; Hybrid functional; Valence (chemistry); Computational chemistry; Nuclear magnetic resonance; Atomic physics; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001566087,0.0002235047,0.0005159008,0.0001571065,0.0001916169,0.0000577808,0.0006123882,0.0001567135,0.0003560384],"category_scores_gemma":[0.001190367,0.000207564,0.0002301357,0.0003816452,0.0004620884,0.0002446773,0.00002539564,0.0002483679,0.000001201165],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001873592,"about_ca_system_score_gemma":0.0007092099,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006577002,"about_ca_topic_score_gemma":0.00007874847,"domain_scores_codex":[0.9975728,0.0002246225,0.00105019,0.0002760568,0.0004889807,0.0003873828],"domain_scores_gemma":[0.9963048,0.0009817022,0.001099944,0.0004083617,0.0009504498,0.0002547706],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003074497,0.00007259247,0.0007977434,0.0002915505,0.00004852,0.000004008809,0.0006201855,0.03222444,0.9445108,0.0005655721,0.005178284,0.01537884],"study_design_scores_gemma":[0.0007672252,0.0002936088,0.008880637,0.0001578891,0.0001075366,0.00009284363,0.0002666889,0.01184462,0.9731802,0.002406844,0.001796751,0.0002051529],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9779768,0.001283954,0.01952779,0.0005709323,0.0001242607,0.0002297238,0.0001526136,0.000008618857,0.0001253004],"genre_scores_gemma":[0.9728997,0.00003224147,0.02667709,0.00007262929,0.0001226873,0.000005347532,0.00002988012,0.00001757087,0.0001427989],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02866939,"threshold_uncertainty_score":0.8464213,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02222181077759795,"score_gpt":0.2733306526099795,"score_spread":0.2511088418323815,"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."}}