{"id":"W2287752965","doi":"10.1002/poc.3514","title":"Substituent effects on gas‐phase homolytic Fe–O and Fe–S bond energies of <i>m</i>‐G‐C<sub>6</sub>H<sub>4</sub>OFe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>) and <i>m</i>‐G‐C<sub>6</sub>H<sub>4</sub>SFe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>) studied using Hartree–Fock and density functional theory methods","year":2015,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Chemistry; Homolysis; Substituent; Thermochemistry; Density functional theory; Delocalized electron; Cyclopentadienyl complex; Crystallography; Bond-dissociation energy; Dissociation (chemistry); Stereochemistry; Radical; Computational chemistry; Physical chemistry; Catalysis","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":["metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.009987467,0.01171036,0.01429773,0.002890609,0.004980832,0.003015182,0.005361677,0.006692301,0.00008832637],"category_scores_gemma":[0.006914898,0.01218724,0.006412835,0.006550408,0.007906583,0.005351157,0.004668485,0.01416422,0.0006194334],"about_ca_system_candidate":true,"about_ca_system_consensus":true,"about_ca_system_score_codex":0.005781102,"about_ca_system_score_gemma":0.005729539,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006301921,"about_ca_topic_score_gemma":0.0002116952,"domain_scores_codex":[0.9512405,0.004188395,0.01198391,0.01093907,0.01107924,0.01056891],"domain_scores_gemma":[0.9585916,0.008786055,0.01028078,0.00729714,0.00501351,0.01003096],"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":[0.008513132,0.0099652,0.001431746,0.006382381,0.00682636,0.003862301,0.002427677,0.002327039,0.901782,0.0002094028,0.01043972,0.04583298],"study_design_scores_gemma":[0.02917891,0.002795246,0.002844783,0.006367193,0.007903233,0.006731103,0.002455338,0.005995493,0.9210703,0.003291107,0.0004443708,0.01092294],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9761755,0.009259613,0.002308981,0.001043855,0.002494272,0.004032821,0.00248616,0.001732889,0.0004659457],"genre_scores_gemma":[0.9700462,0.01256956,0.0006484668,0.001682191,0.01007343,0.0006252801,0.00139757,0.002922362,0.00003492585],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03491004,"threshold_uncertainty_score":0.9999071,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01728258640609512,"score_gpt":0.2657008719323121,"score_spread":0.248418285526217,"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."}}