{"id":"W2317269353","doi":"10.1021/jp209507n","title":"Calculation of Exchange Coupling Constants in Triply-Bridged Dinuclear Cu(II) Compounds Based on Spin-Flip Constricted Variational Density Functional Theory","year":2012,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Western Canada Research Grid; Compute Canada","keywords":"Density functional theory; Chemistry; Coupling constant; Coupling (piping); Computational chemistry; Series (stratigraphy); Spin (aerodynamics); Hybrid functional; Symmetry (geometry); Spin-flip; Molecular physics; Physical chemistry; Thermodynamics; Quantum mechanics; Physics; Materials science; Geometry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001569991,0.0001371414,0.0002823464,0.00005864921,0.0001258133,0.00001842248,0.0002144797,0.00005837479,0.0008855759],"category_scores_gemma":[0.0004505111,0.0001047027,0.00009415361,0.0002417595,0.000235196,0.0001761139,0.00006115244,0.0002646699,0.000008280602],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001352409,"about_ca_system_score_gemma":0.0001258096,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008845773,"about_ca_topic_score_gemma":3.796298e-7,"domain_scores_codex":[0.9984094,0.0001686368,0.0004549074,0.0001045359,0.0006619465,0.0002005776],"domain_scores_gemma":[0.9976593,0.001187032,0.0005875929,0.0001589067,0.0003188413,0.00008838872],"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":[0.0006871338,0.0005219399,0.000651091,0.00003880966,0.0000125924,0.000001302914,0.0002672707,0.0141434,0.9811385,0.002095438,0.000334093,0.0001084768],"study_design_scores_gemma":[0.002431525,0.0001984878,0.06819875,0.0001704508,0.00008954376,0.00004500843,0.00009712494,0.1844377,0.7423788,0.00157197,0.0001487589,0.0002319349],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.989543,0.00004005406,0.009145486,0.0002069662,0.0001304379,0.00008994078,0.00002416082,0.00001206558,0.000807864],"genre_scores_gemma":[0.9991683,0.000001401953,0.000227691,0.00006016266,0.0004742349,0.000001925231,0.000007736779,0.000009490403,0.00004910446],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2387597,"threshold_uncertainty_score":0.9696435,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02254717165039385,"score_gpt":0.2599692624708859,"score_spread":0.237422090820492,"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."}}