{"id":"W2532763943","doi":"10.1002/poc.1865","title":"Hartree–Fock and density functional theory study of remote substituent effects on heterolytic Fe―C bond energies of <i>p</i>‐G‐C<sub>6</sub>H<sub>4</sub>CH<sub>2</sub>Fe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>) and <i>p</i>‐G‐C<sub>6</sub>H<sub>4</sub>(H)(CN)CFe(CO)<sub>2</sub>(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>)","year":2011,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Nankai University","keywords":"Heterolysis; Chemistry; Substituent; Cyclopentadienyl complex; Density functional theory; Bond-dissociation energy; Bond energy; Ligand (biochemistry); Bond strength; Dissociation (chemistry); Crystallography; Computational chemistry; Physical chemistry; Catalysis; Stereochemistry; Molecule; Organic chemistry","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":[0.001176728,0.0006215107,0.001307218,0.0007291155,0.001381977,0.0006871547,0.001757313,0.001587949,0.003940833],"category_scores_gemma":[0.001090677,0.0004922618,0.0009352303,0.0008145444,0.001532204,0.0009231753,0.0005578928,0.001324775,0.0003397852],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001885198,"about_ca_system_score_gemma":0.001201111,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009849656,"about_ca_topic_score_gemma":0.01176129,"domain_scores_codex":[0.9995934,0.0001532006,0.000007755618,0.0000247751,0.0001183962,0.0001023723],"domain_scores_gemma":[0.9990436,0.000469227,0.0000706276,0.0001716808,0.0001642766,0.00008062079],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008835957,0.0006331371,0.002501862,0.0008699975,0.0002760202,0.0009576968,0.0005531075,0.8128299,0.01867669,0.1399461,0.004544814,0.01732727],"study_design_scores_gemma":[0.00009229195,0.00007245639,0.001394478,0.00001759287,0.00002052684,0.00003255932,0.00009169642,0.9892818,0.002058259,0.006548681,0.0003636482,0.00002603867],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9620547,0.000579141,0.01658089,0.0006243653,0.00009727359,0.00006363086,0.0003017357,0.0002660207,0.01943223],"genre_scores_gemma":[0.9908867,0.0002237115,0.00622961,0.0001749987,0.00003064063,0.00009609434,0.0002557226,0.00005114587,0.002051404],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009849656,"threshold_uncertainty_score":0.01958466,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009209946915150601,"score_gpt":0.2140545245738487,"score_spread":0.2048445776586981,"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."}}