{"id":"W2057587597","doi":"10.1524/zpch.2012.0238","title":"On Ligand Binding Energies in Porphyrinic Systems","year":2012,"lang":"en","type":"article","venue":"Zeitschrift für Physikalische Chemie","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada","funders":"Deutsche Forschungsgemeinschaft; Karlsruhe Institute of Technology; Alexander von Humboldt-Stiftung","keywords":"Chemistry; Ligand (biochemistry); Molecule; Magnesium; Atom (system on chip); Binding energy; Zinc; Nitrogen; Bond strength; Bond length; Metal; Sulfur; Oxygen; Crystallography; Bond energy; Inorganic chemistry; Computational chemistry; Organic chemistry; Atomic physics; Adhesive","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":[0.000408049,0.0004257665,0.0004962679,0.0007118952,0.0004896172,0.0004935224,0.0003717512,0.0004395259,0.003531744],"category_scores_gemma":[0.0007330397,0.0002692393,0.0002084746,0.0003974517,0.0004727528,0.0003610212,0.0005870484,0.0006970798,0.0003485649],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000491619,"about_ca_system_score_gemma":0.0002423322,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008570036,"about_ca_topic_score_gemma":0.0005584629,"domain_scores_codex":[0.9998276,0.00004838558,0.000005509744,0.00001810807,0.00006126078,0.00003911275],"domain_scores_gemma":[0.999762,0.0001340741,0.00002261176,0.00002648749,0.00002857812,0.00002624867],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0005352607,0.0003412933,0.002558494,0.0005066677,0.00009134741,0.0004266997,0.0003209547,0.5643736,0.2493345,0.1488811,0.001562717,0.03106742],"study_design_scores_gemma":[0.00004092461,0.0001042763,0.001008649,0.00002702889,0.00001702333,0.00005439362,0.00006690122,0.947527,0.0316583,0.01818758,0.001283147,0.00002477038],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9487547,0.0006058392,0.03907568,0.000252875,0.00003315079,0.00003097647,0.0001015071,0.0001596937,0.01098562],"genre_scores_gemma":[0.9907991,0.0002958236,0.007015319,0.00004760629,0.0000075308,0.00005819654,0.0001002912,0.00006005466,0.001616073],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003531744,"threshold_uncertainty_score":0.01181489,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01948169224565606,"score_gpt":0.2741426286125983,"score_spread":0.2546609363669423,"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."}}