{"id":"W2012960809","doi":"10.1007/s00894-012-1637-3","title":"In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity","year":2012,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":52,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Fukui function; Molecular orbital; Chemistry; Electrophile; Reactivity (psychology); Atomic orbital; Computational chemistry; HOMO/LUMO; Function (biology); Non-bonding orbital; Molecule; Physics; Quantum mechanics; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.001004333,0.0002021676,0.0003694997,0.00007676973,0.00007289591,0.00006691413,0.0005354859,0.0001267541,0.00007139924],"category_scores_gemma":[0.0004709149,0.0001245224,0.0002707853,0.0002257808,0.00009626387,0.0003352779,0.0001322685,0.0006335856,0.00000406581],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009035834,"about_ca_system_score_gemma":0.00007435105,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001106606,"about_ca_topic_score_gemma":0.000008259611,"domain_scores_codex":[0.9980558,0.0001016851,0.0006609735,0.0001632933,0.0006451477,0.0003730904],"domain_scores_gemma":[0.9987374,0.0002036266,0.0003711218,0.0003460881,0.0001859641,0.0001557788],"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":[0.0001463026,0.000169688,0.000113511,0.00003421045,0.0000933714,0.00007796164,0.0004227188,0.006705735,0.9907717,0.000229303,0.000201111,0.001034417],"study_design_scores_gemma":[0.0009478709,0.00004477503,0.00009678245,0.0003246687,0.0001344909,0.0002859177,0.001363487,0.006124463,0.9885257,0.001051837,0.0008585476,0.0002414109],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9764575,0.002153838,0.01827236,0.00247874,0.0001161795,0.00008810907,0.000007682443,0.000006758749,0.0004188724],"genre_scores_gemma":[0.9982456,0.0000433689,0.00124931,0.0002095548,0.0001923296,0.000008207908,9.800265e-7,0.00002835243,0.0000222802],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02178816,"threshold_uncertainty_score":0.5077876,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01940389893099579,"score_gpt":0.2550830268377552,"score_spread":0.2356791279067594,"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."}}