{"id":"W2063256062","doi":"10.1039/b514104d","title":"Theoretical investigation of paramagnetic group 13 diazabutadiene radicals: insights into the prediction and interpretation of EPR spectroscopy parameters","year":2006,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Chemistry; Electron paramagnetic resonance; Hyperfine structure; Radical; Halogen; Paramagnetism; Metal; Density functional theory; Interpretation (philosophy); Spectroscopy; Group (periodic table); Electronic structure; Spin (aerodynamics); Computational chemistry; Crystallography; Physical chemistry; Atomic physics; Nuclear magnetic resonance; Thermodynamics; Physics; Quantum mechanics; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001235488,0.000132238,0.0002291357,0.00009518178,0.0001135825,0.00002308124,0.0001202595,0.00008489571,0.001462903],"category_scores_gemma":[0.00002492886,0.0001021625,0.0001131788,0.0002355245,0.0007777672,0.0001156121,0.000006402382,0.0001361952,0.000001585112],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003418525,"about_ca_system_score_gemma":0.00001855104,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003558217,"about_ca_topic_score_gemma":0.0001244564,"domain_scores_codex":[0.9989281,0.00007113265,0.0004476754,0.0002265996,0.0002058974,0.0001206356],"domain_scores_gemma":[0.999164,0.0003115262,0.0001504983,0.0002796998,0.00003818773,0.00005607821],"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":[0.000108401,0.0002408639,0.001044294,0.0002325441,0.0001646806,6.322462e-7,0.004952869,0.0006969554,0.9359702,0.02357727,0.000008770989,0.03300248],"study_design_scores_gemma":[0.0006043817,0.0001858564,0.01334572,0.0001194683,0.00068013,0.000008438175,0.001153136,0.06158381,0.8686051,0.05316136,0.0003194965,0.0002331457],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9517418,0.0004630013,0.04615175,0.0002093255,0.00004259315,0.00009396637,0.0000291197,0.00003269053,0.00123574],"genre_scores_gemma":[0.9986609,0.0001751191,0.000969794,0.00001159413,0.00002596777,0.00003604366,0.00006949784,0.00001383466,0.00003724266],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06736518,"threshold_uncertainty_score":0.9994499,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005538101842259685,"score_gpt":0.200624629540988,"score_spread":0.1950865276987283,"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."}}