{"id":"W4205253611","doi":"10.1002/qua.26874","title":"An assessment of long‐range corrected density functional approximations in the calculation of the reduction potentials of Ni(<scp>S<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)<sub>2</sub>, Ni(<scp>Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)<sub>2</sub>, Ni(<scp>S<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)(<scp>N<sub>2</sub>C<sub>2</sub>H<sub>4</sub></scp>), and Ni(<scp>Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)(<scp>N<sub>2</sub>C<sub>2</sub>H<sub>4</sub></scp>) complexes","year":2022,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"Natural Sciences and Engineering Research Council of Canada; Brandon University","keywords":"Density functional theory; Bohr model; Range (aeronautics); Physics; Reduction (mathematics); Atomic physics; Analytical Chemistry (journal); Chemistry; Thermodynamics; Materials science; Quantum mechanics; Mathematics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaresearch","metaepi_narrow","metaepi_broad","bibliometrics","sts","scholarly_communication","open_science","research_integrity","insufficient_payload"],"consensus_categories":["metaresearch","metaepi_narrow","metaepi_broad","bibliometrics","sts","scholarly_communication","open_science","research_integrity"],"category_scores_codex":[0.03793089,0.03583778,0.03657106,0.02501618,0.01865502,0.01192584,0.02965873,0.02176378,0.0002273867],"category_scores_gemma":[0.03199855,0.03872315,0.02548944,0.03421015,0.02108087,0.0219112,0.01797326,0.04295307,0.004574778],"about_ca_system_candidate":true,"about_ca_system_consensus":true,"about_ca_system_score_codex":0.02350453,"about_ca_system_score_gemma":0.02283118,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001047002,"about_ca_topic_score_gemma":0.005247763,"domain_scores_codex":[0.8316327,0.0226775,0.04405414,0.03011916,0.04142578,0.03009065],"domain_scores_gemma":[0.8572122,0.0263327,0.0461433,0.02433701,0.02707593,0.0188989],"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":[0.007813148,0.02274329,0.007917021,0.009904209,0.02042858,0.006258681,0.009207823,0.01251678,0.7943183,0.001152633,0.06386697,0.04387256],"study_design_scores_gemma":[0.03751244,0.007787686,0.02511248,0.01397953,0.01851956,0.02028067,0.01500076,0.01311479,0.8228689,0.005999186,0.003690778,0.01613326],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8872547,0.01715204,0.008986522,0.003468927,0.02730322,0.02814851,0.01836046,0.007582627,0.001742948],"genre_scores_gemma":[0.8835995,0.04410432,0.001330095,0.005879199,0.01882909,0.01125045,0.0239241,0.01088911,0.0001940807],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06017619,"threshold_uncertainty_score":0.9962003,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02975319107294219,"score_gpt":0.2750901795983346,"score_spread":0.2453369885253924,"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."}}