{"id":"W2325021878","doi":"10.1021/jp511350z","title":"Assessment of Several DFT Functionals in Calculation of the Reduction Potentials for Ni–, Pd–, and Pt–Bis-ethylene-1,2-dithiolene and -Diselenolene Complexes","year":2015,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Organic and Molecular Conductors Research","field":"Materials Science","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Killam Trusts","keywords":"Character (mathematics); Redox; Metal; Chemistry; Ethylene; Reduction (mathematics); Density functional theory; Computational chemistry; Ligand (biochemistry); Physical chemistry; Mathematics; Inorganic chemistry; Catalysis; Organic chemistry","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":[0.002092677,0.0007660515,0.001222965,0.001068148,0.000786602,0.0006137096,0.001703876,0.001122731,0.001166562],"category_scores_gemma":[0.002859709,0.0003578434,0.0006888296,0.0009334099,0.0002983348,0.0005744168,0.0009869307,0.0009292035,0.0002136096],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001053404,"about_ca_system_score_gemma":0.0009227141,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004221349,"about_ca_topic_score_gemma":0.00749538,"domain_scores_codex":[0.9994123,0.0002609424,0.00005291457,0.00003061836,0.0001878776,0.00005536496],"domain_scores_gemma":[0.9986683,0.0007746404,0.00004294714,0.0001197126,0.0003304721,0.00006387587],"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":[0.002505144,0.00108831,0.014279,0.00387766,0.0009049343,0.001891633,0.001898441,0.7212376,0.09461094,0.05266232,0.003735733,0.1013083],"study_design_scores_gemma":[0.0001842378,0.0007273588,0.00457622,0.0001740373,0.0001442932,0.0001651654,0.0004327781,0.9581431,0.03025505,0.003004152,0.002119497,0.00007400242],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9755386,0.002246867,0.01530733,0.0003154776,0.00005087069,0.00009789615,0.0003958628,0.0003372974,0.005709826],"genre_scores_gemma":[0.972235,0.001259007,0.02483779,0.00008763078,0.00001610731,0.000214595,0.0004330293,0.000153028,0.0007638276],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004221349,"threshold_uncertainty_score":0.01106727,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02949923603151183,"score_gpt":0.3163760450110821,"score_spread":0.2868768089795702,"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."}}