{"id":"W1982903517","doi":"10.1021/ja994041a","title":"Prediction of EPR <b>g</b> Tensors in Simple d<sup>1</sup> Metal Porphyrins with Density Functional Theory","year":2000,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":63,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Porphyrin; Electron paramagnetic resonance; Molecular orbital; Atomic orbital; Crystallography; Density functional theory; Ligand (biochemistry); Metal; Ligand field theory; Molecular orbital theory; Electronic structure; Paramagnetism; Computational chemistry; Molecule; Nuclear magnetic resonance; Electron; Photochemistry; Physics; Condensed matter physics; Quantum mechanics","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":[],"consensus_categories":[],"category_scores_codex":[0.000580583,0.0001519497,0.0003949011,0.00001473203,0.00006056538,0.00001369248,0.0003456195,0.00005732482,0.0008410254],"category_scores_gemma":[0.00007301419,0.00009326512,0.0003532719,0.0003256811,0.0006594502,0.0001283018,0.00006062872,0.0003763204,0.000005519955],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001340967,"about_ca_system_score_gemma":0.0001230353,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005741784,"about_ca_topic_score_gemma":5.087374e-7,"domain_scores_codex":[0.9985417,0.00008765276,0.0004518379,0.0001760253,0.0005072999,0.0002355496],"domain_scores_gemma":[0.9988797,0.0001446735,0.0005178629,0.0002353759,0.000120753,0.0001016094],"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":[0.0004681007,0.0001886037,0.01720795,0.00001636145,0.00005868693,0.000005044736,0.0003363695,0.002177599,0.9774207,0.00001285758,0.001752642,0.0003550719],"study_design_scores_gemma":[0.0008569699,0.0001316997,0.04091836,0.00004883586,0.00009140355,0.000434041,0.0007339052,0.0004660919,0.9549676,0.0007921942,0.0004159713,0.0001429715],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991553,0.00003136414,0.00008006213,0.0001989585,0.00002637767,0.00005201417,0.00003539579,0.00001202594,0.0004084975],"genre_scores_gemma":[0.9983489,0.00002359168,0.001000149,0.0002477574,0.0002068094,0.000001756729,0.000003090887,0.00001324704,0.0001546923],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02371041,"threshold_uncertainty_score":0.9208638,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01196125438872613,"score_gpt":0.2150365930212783,"score_spread":0.2030753386325521,"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."}}