{"id":"W2153356529","doi":"10.1039/c4sc02791d","title":"A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(<scp>ii</scp>)–N-heterocyclic carbene complexes","year":2014,"lang":"en","type":"article","venue":"Chemical Science","topic":"N-Heterocyclic Carbenes in Organic and Inorganic Chemistry","field":"Chemistry","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institutes of Health; National Institute of General Medical Sciences; University of Rochester; University of Ottawa; Welch Foundation","keywords":"Carbene; Density functional theory; Circular dichroism; Chemistry; Magnetic circular dichroism; Crystallography; Time-dependent density functional theory; Stereochemistry; Computational chemistry; Physics; Quantum mechanics; Organic chemistry; Catalysis; Spectral line","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":[],"consensus_categories":[],"category_scores_codex":[0.0003955927,0.0002118548,0.0002734641,0.00003772607,0.0003321643,0.00007103648,0.0002991254,0.0001493073,0.00001753948],"category_scores_gemma":[0.0004552137,0.0001686299,0.00003994563,0.0001964129,0.001401319,0.0001216898,0.0003694351,0.0002811544,7.783036e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001117366,"about_ca_system_score_gemma":0.00004361907,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002022299,"about_ca_topic_score_gemma":0.000004597503,"domain_scores_codex":[0.9984283,0.00001384639,0.0002647565,0.0005833302,0.0002857493,0.0004240255],"domain_scores_gemma":[0.9989191,0.0004819527,0.0001290146,0.0003041423,0.00005134057,0.000114507],"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":[0.00001893145,0.00002328977,0.004990033,0.0001729366,0.00000967733,1.694742e-7,0.0001759439,0.000003282482,0.9895982,0.003248773,0.000008953103,0.001749853],"study_design_scores_gemma":[0.001109432,0.00004408334,0.01150767,0.00002891274,0.00005892307,0.00007807663,0.0001756646,0.00791923,0.9641857,0.01464698,0.000112126,0.0001332554],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968109,0.0008132213,0.001824756,0.00006776515,0.00002953499,0.0001431593,0.00001031121,0.00002296187,0.0002773918],"genre_scores_gemma":[0.9994971,0.00003000372,0.0002404332,0.00005216727,0.00007601405,0.00001441979,0.00001669661,0.00001585418,0.0000572928],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02541251,"threshold_uncertainty_score":0.6876529,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007312611963966507,"score_gpt":0.1975242458191521,"score_spread":0.1902116338551856,"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."}}