{"id":"W1990753116","doi":"10.1039/c3cp51134k","title":"How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies","year":2013,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"HSAB theory; Base (topology); Series (stratigraphy); Reliability (semiconductor); Chemistry; Electron transfer; Statistical physics; Computational chemistry; Mathematics; Thermodynamics; Physics; Physical chemistry; Mathematical analysis","routes":{"ca_aff":true,"ca_fund":false,"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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0000479497,0.0004550206,0.0005385078,0.00001137239,0.0001358287,0.0001032469,0.000706211,0.0001853509,0.0001678759],"category_scores_gemma":[0.00005262191,0.0003584984,0.000365188,0.0003947289,0.0002394334,0.0005526178,0.0001284067,0.0006253846,0.00002482266],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002510861,"about_ca_system_score_gemma":0.0001310675,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005146927,"about_ca_topic_score_gemma":0.000001752703,"domain_scores_codex":[0.9974954,0.00004370904,0.0003384712,0.0007010288,0.0008135712,0.0006078596],"domain_scores_gemma":[0.9979977,0.0002619635,0.0001268485,0.001056953,0.0003101943,0.0002463096],"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":[0.00002794036,0.0007090534,0.0000400359,0.000042526,0.000138807,6.507501e-7,0.0001623378,0.005400492,0.9898115,0.002669374,0.0002932055,0.0007040891],"study_design_scores_gemma":[0.0004963609,0.00004492175,0.00004451406,0.00001760399,0.0001303281,6.218999e-7,0.00004036189,0.06284621,0.9193396,0.0156249,0.001029577,0.0003849893],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9955495,0.00002911974,0.002006914,0.0008362557,0.00002520921,0.000154122,0.00003387784,0.0001538298,0.001211174],"genre_scores_gemma":[0.9974898,0.000004558639,0.0005069386,0.0001982808,0.0007660008,0.00007854287,0.0005738142,0.00007956958,0.0003025589],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07047187,"threshold_uncertainty_score":0.9998867,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01005318206012899,"score_gpt":0.2506734740115127,"score_spread":0.2406202919513837,"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."}}