{"id":"W4396972636","doi":"10.26434/chemrxiv-2024-4gl8d","title":"Importance of density functional approximation for the prediction of metalloporphyrin catalyst activities for oxygen reduction","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"OTI Lumionics (Canada); University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Hybrid functional; Density functional theory; Catalysis; Reduction (mathematics); Molecule; Work (physics); Oxygen; Spin (aerodynamics); Ground state; Phase (matter); Computational chemistry; Functional group; Electronic structure; Chemistry; Materials science; Chemical physics; Thermodynamics; Physics; Mathematics; Quantum mechanics; 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":[0.001808221,0.0007532322,0.0009889883,0.0008792782,0.0005131307,0.001099542,0.0009888889,0.001554671,0.001072805],"category_scores_gemma":[0.003171054,0.000287535,0.0006158207,0.0006253794,0.0004570564,0.0007215487,0.0005603469,0.0009196938,0.0003481809],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006997518,"about_ca_system_score_gemma":0.001096529,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005690967,"about_ca_topic_score_gemma":0.004017337,"domain_scores_codex":[0.9995173,0.0002688762,0.00001895614,0.00002504086,0.0001176759,0.00005204228],"domain_scores_gemma":[0.9987726,0.0008556321,0.00004108041,0.0001200263,0.0001540509,0.00005659388],"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":[0.0001989841,0.0001371834,0.00279672,0.0002869561,0.0001197607,0.0002761252,0.00007234299,0.9524248,0.005196743,0.02533939,0.001323976,0.0118271],"study_design_scores_gemma":[0.00000980722,0.00001338696,0.0003151112,0.00001804782,0.000007663224,0.00001160019,0.00001159064,0.9965841,0.0006915876,0.002159216,0.0001718561,0.000006040768],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7406065,0.003806749,0.2212447,0.002549897,0.0003207492,0.000186217,0.001210576,0.001456921,0.02861765],"genre_scores_gemma":[0.9747202,0.0008737605,0.02196536,0.0001947234,0.00004747132,0.0001263786,0.0005421653,0.0002120466,0.001317822],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005690967,"threshold_uncertainty_score":0.0113157,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02305336631945853,"score_gpt":0.2303527922542445,"score_spread":0.207299425934786,"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."}}