{"id":"W2461634756","doi":"10.1007/s00214-016-1924-7","title":"Charge transfer and chemical potential in 1,3-dipolar cycloadditions","year":2016,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":37,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Electron affinity (data page); Dipole; Ionization energy; Mulliken population analysis; Charge (physics); Chemistry; Electron; Computational chemistry; Electron transfer; Chemical physics; Ionization; Work (physics); Atomic physics; Simple (philosophy); Statistical physics; Physics; Molecule; Physical chemistry; Quantum mechanics; Ion; Density functional theory; 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":[0.0002492302,0.0003211241,0.000265974,0.0006947006,0.0007892253,0.0008698401,0.0006320275,0.0005152404,0.00787234],"category_scores_gemma":[0.0007268708,0.0002334867,0.000182488,0.0005167213,0.001076064,0.001010457,0.0007938097,0.0009856921,0.0004473039],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008390693,"about_ca_system_score_gemma":0.0002550373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003691859,"about_ca_topic_score_gemma":0.0005121937,"domain_scores_codex":[0.999864,0.00002345514,0.000004407253,0.00001563085,0.00004115762,0.00005138383],"domain_scores_gemma":[0.9998599,0.00009183159,0.00001221955,0.00001059983,0.000008724104,0.00001666564],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003579523,0.0001521871,0.0002487068,0.0002732177,0.00001944575,0.0006485067,0.0002699401,0.01366847,0.1340581,0.8169841,0.002026395,0.03129299],"study_design_scores_gemma":[0.0001844024,0.000460225,0.002130428,0.0000664962,0.00004475111,0.0009058635,0.0003847622,0.1321197,0.2162871,0.6291029,0.01813857,0.000174679],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8397342,0.004684176,0.01900345,0.001538467,0.0005081894,0.00006838666,0.0001120829,0.0001678335,0.1341832],"genre_scores_gemma":[0.9941978,0.0009464137,0.0006582947,0.00006589764,0.00005429061,0.00002477795,0.000022626,0.00001905893,0.004010825],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00787234,"threshold_uncertainty_score":0.0263356,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00295543931712234,"score_gpt":0.191858562087255,"score_spread":0.1889031227701327,"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."}}