{"id":"W1976516029","doi":"10.1021/jp9032657","title":"Density Functional Studies of Iron-Porphyrin Cation with Small Ligands X (X: O, CO, NO, O<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>O, N<sub>2</sub>O, CO<sub>2</sub>)","year":2009,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"","keywords":"Density functional theory; Dissociation (chemistry); Bond-dissociation energy; Spin states; Chemistry; Porphyrin; Crystallography; Ground state; Bond length; Ligand (biochemistry); Spin (aerodynamics); Basis set; Physical chemistry; Atomic physics; Computational chemistry; Inorganic chemistry; Physics; Crystal structure; Thermodynamics","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":[0.0002733479,0.0005351459,0.0005628413,0.0003183903,0.0007315804,0.0003085836,0.0009332583,0.0006634747,0.003552374],"category_scores_gemma":[0.000318163,0.0002270386,0.0003464658,0.0003720305,0.0003245813,0.0002973458,0.0003963171,0.0004765768,0.000211868],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000594058,"about_ca_system_score_gemma":0.0003710478,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003139866,"about_ca_topic_score_gemma":0.006068352,"domain_scores_codex":[0.9998878,0.0000358537,0.00000327588,0.000008411217,0.0000344998,0.00003025673],"domain_scores_gemma":[0.9998406,0.00007546925,0.00001497877,0.00001604014,0.00003506321,0.00001776576],"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":[0.001976607,0.001057302,0.01067019,0.00396825,0.0005717036,0.003103681,0.0009255171,0.573482,0.2551314,0.07869058,0.01166072,0.05876208],"study_design_scores_gemma":[0.0001380678,0.0004334836,0.005781846,0.00007732881,0.00006997899,0.0002517835,0.0003946106,0.9634895,0.02327659,0.003668912,0.002376237,0.00004160548],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9845464,0.0008263725,0.005831661,0.0002854032,0.00003349334,0.00002877161,0.000231449,0.00009396738,0.008122597],"genre_scores_gemma":[0.9946267,0.0004715208,0.003363448,0.00008206847,0.00000943372,0.00006729838,0.0003589334,0.00002502522,0.000995481],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003552374,"threshold_uncertainty_score":0.01188391,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01456838888246167,"score_gpt":0.2437727737640061,"score_spread":0.2292043848815444,"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."}}