{"id":"W2022160940","doi":"10.1021/ic0203318","title":"Electronic Structure Contributions to Electron-Transfer Reactivity in Iron−Sulfur Active Sites:  2. Reduction Potentials","year":2003,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":38,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Redox; Valence (chemistry); Electronic structure; Ionization; Electron transfer; Ionization energy; X-ray photoelectron spectroscopy; Reactivity (psychology); Oxidation state; Photoemission spectroscopy; Computational chemistry; Metal; Inorganic chemistry; Physical chemistry; Ion; Nuclear magnetic resonance","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00008667872,0.0002423639,0.0002206841,0.00006700753,0.00009527067,0.00003171606,0.0001175344,0.0002424205,0.0004983335],"category_scores_gemma":[0.0001171827,0.0002683062,0.00006929304,0.0005325769,0.00002310771,0.0001023531,0.00001121593,0.0006738428,0.0000118053],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000725348,"about_ca_system_score_gemma":0.0001376579,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002159781,"about_ca_topic_score_gemma":0.00006496392,"domain_scores_codex":[0.9987314,0.00004220914,0.0002247395,0.0003217362,0.0001499995,0.0005299255],"domain_scores_gemma":[0.9994766,0.00001938996,0.00001864857,0.0003116115,0.00006513693,0.0001086104],"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":[0.0000156811,0.00002440444,0.00003344236,0.0000267872,0.0000372156,0.000003676935,0.00009179393,0.001433245,0.9975999,0.0001775386,0.000318097,0.0002381933],"study_design_scores_gemma":[0.0003989288,0.00001920676,0.0006061948,0.00001143807,0.00003087459,0.0001262946,0.00006689266,0.00002539042,0.993987,0.00082106,0.003632578,0.0002742015],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9960209,0.0003321451,0.002169819,0.000075579,0.0001467302,0.0002208628,0.0001000228,0.0001504072,0.0007835381],"genre_scores_gemma":[0.9995291,0.00005243883,0.00004876154,0.00002618238,0.0001048587,0.00001984446,0.00007974718,0.00004241203,0.00009671477],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003612984,"threshold_uncertainty_score":0.9999769,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002236554680757189,"score_gpt":0.1992420353960395,"score_spread":0.1970054807152823,"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."}}