{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000921623,0.0001891959,0.0001451958,0.0001049403,0.0001855209,0.0001362985,0.0002428982,0.0002082475,0.002721959],"category_scores_gemma":[0.0002394009,0.0001248985,0.00009648062,0.0001017898,0.0002929122,0.0001910442,0.0001317644,0.0002998381,0.000149516],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002978752,"about_ca_system_score_gemma":0.000141582,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008939463,"about_ca_topic_score_gemma":0.002237571,"domain_scores_codex":[0.9999595,0.000006471569,0.000001415497,0.000008708622,0.00001301285,0.0000108852],"domain_scores_gemma":[0.9999223,0.00004192743,0.0000122448,0.000006805632,0.000008994905,0.000007772394],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006770433,0.0000476781,0.001715901,0.0002973803,0.0000388921,0.0002255534,0.000217391,0.008550109,0.9753811,0.002705918,0.000267136,0.009875973],"study_design_scores_gemma":[0.00003187244,0.0004795915,0.008597996,0.00001196818,0.00002648075,0.0002061209,0.0002063146,0.02468046,0.9635106,0.0005741766,0.001654898,0.00001957147],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9981,0.0002955262,0.0004316442,0.00002803679,0.000006835653,0.000002134012,0.00003199722,0.00001385584,0.001089982],"genre_scores_gemma":[0.9993038,0.0001483972,0.0002216335,0.000008126974,0.000001247284,0.000002175159,0.00003972719,0.000005039256,0.0002699206],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002721959,"threshold_uncertainty_score":0.009105861,"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."}}