{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001870339,0.0006934303,0.001000811,0.0004640947,0.0008367004,0.0008858121,0.002766809,0.001495359,0.00214814],"category_scores_gemma":[0.003305907,0.0004303193,0.0007230958,0.0006174222,0.0004879927,0.0007577704,0.0007890193,0.002036662,0.0004939281],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001512187,"about_ca_system_score_gemma":0.002004032,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008346171,"about_ca_topic_score_gemma":0.0123131,"domain_scores_codex":[0.9991098,0.0004371612,0.00003072552,0.00002996031,0.0003354822,0.00005684184],"domain_scores_gemma":[0.9982706,0.0007359813,0.00009881808,0.0003212306,0.0005057886,0.00006761041],"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":[0.0008789942,0.0004524415,0.003573457,0.001908554,0.0004553986,0.0007713998,0.0009686315,0.7544837,0.03331342,0.1176154,0.005379939,0.08019864],"study_design_scores_gemma":[0.00004897437,0.00009740979,0.0006422989,0.00006959021,0.00003587196,0.00005739631,0.0000957658,0.988674,0.005657154,0.003149574,0.001447645,0.00002440129],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5998827,0.007003239,0.3375068,0.002334399,0.0007340332,0.0004374873,0.0004830389,0.001897031,0.04972126],"genre_scores_gemma":[0.8878239,0.002059016,0.1009915,0.0005794519,0.00007988573,0.0006215544,0.0004068835,0.0004193737,0.007018407],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008346171,"threshold_uncertainty_score":0.01659518,"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."}}