{"id":"W2316594122","doi":"10.1021/ct200141v","title":"Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases","year":2011,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Density functional theory; Spin (aerodynamics); Coupling constant; Coupling (piping); Antiferromagnetism; Spins; Symmetry (geometry); Chemistry; Multiplet; Computational chemistry; Physics; Molecular physics; Quantum mechanics; Condensed matter physics; Materials science; Thermodynamics; Spectral line; Mathematics","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":[0.001086608,0.0005592667,0.0008665791,0.0005845691,0.0003882756,0.0005510371,0.001696829,0.001323526,0.003148947],"category_scores_gemma":[0.001573177,0.0004679278,0.0008985282,0.0006326185,0.0008708228,0.0007386552,0.0007915531,0.002045222,0.0008104036],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006298054,"about_ca_system_score_gemma":0.001195565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00292915,"about_ca_topic_score_gemma":0.00217402,"domain_scores_codex":[0.9995503,0.0001559657,0.00002470076,0.00004334464,0.0001959669,0.00002967261],"domain_scores_gemma":[0.9994086,0.0002432541,0.00002252825,0.0001023293,0.0001825881,0.00004066022],"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":[0.00006911826,0.0001231181,0.0007905814,0.0009003229,0.0002270616,0.0003707597,0.0001712791,0.3221935,0.03922742,0.5181584,0.003764873,0.1140036],"study_design_scores_gemma":[0.00002870692,0.00006589731,0.0002736026,0.00005754318,0.00001594479,0.0001061514,0.00001591489,0.91604,0.004708159,0.06304299,0.01560108,0.00004402968],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.009195647,0.000802763,0.9835833,0.0003472683,0.0003067537,0.00008149261,0.0001565148,0.0002417885,0.005284566],"genre_scores_gemma":[0.1778626,0.001707469,0.8127635,0.0003248078,0.0002192352,0.0006289268,0.0003595751,0.0003809665,0.005752921],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003148947,"threshold_uncertainty_score":0.01053429,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02453783174515783,"score_gpt":0.2589930813178294,"score_spread":0.2344552495726716,"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."}}