{"id":"W4399872968","doi":"10.1139/cjc-2024-0035","title":"A relative stability scale of nitrogen donor ligand ruthenium complexes based on their stability constants calculated from first principles by DFT methods","year":2024,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Ruthenium; Stability (learning theory); Nitrogen; Ligand (biochemistry); Computational chemistry; Scale (ratio); Thermodynamics; Physical chemistry; Organic chemistry; Catalysis","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001007233,0.0002379955,0.000712411,0.000069445,0.0001014747,0.00005030692,0.0002029845,0.0001517185,0.001692857],"category_scores_gemma":[0.0007487941,0.0001687492,0.0003055356,0.0001784157,0.0004848484,0.00008082877,0.00001693528,0.0004682784,0.000002254324],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000315487,"about_ca_system_score_gemma":0.001785571,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002244407,"about_ca_topic_score_gemma":0.001273488,"domain_scores_codex":[0.9982456,0.0001966126,0.0007610835,0.0002739588,0.000247024,0.000275695],"domain_scores_gemma":[0.9975358,0.0008621184,0.0002442317,0.0003927428,0.0003183395,0.0006467174],"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":[0.000513539,0.00009242183,0.02164947,0.0006619394,0.0003956213,0.00003881305,0.001319256,0.00001593645,0.9742349,0.00001025533,0.0003921178,0.0006756713],"study_design_scores_gemma":[0.0004949865,0.0001305074,0.001509409,0.0008787405,0.0001715008,0.00003094841,0.0005996976,0.001589127,0.9855964,0.0005960773,0.008242121,0.0001604969],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9894926,0.004857325,0.0003605574,0.0008490642,0.0001033465,0.0001715989,0.001314542,0.00001320059,0.002837797],"genre_scores_gemma":[0.9975143,0.00001428542,0.002199665,0.00006953537,0.00007307097,0.000003322934,0.00003754464,0.00002589066,0.00006236049],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02014006,"threshold_uncertainty_score":0.9992197,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05996397156310168,"score_gpt":0.2777982516821937,"score_spread":0.2178342801190921,"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."}}