{"id":"W2010372125","doi":"10.1016/s0009-2614(01)01479-8","title":"Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations","year":2002,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of British Columbia","funders":"","keywords":"Density functional theory; Spectral line; Valence (chemistry); Auger; Atomic physics; Chemistry; Emission spectrum; Molecule; Valence electron; Auger electron spectroscopy; Electron; Computational chemistry; Physics; Quantum mechanics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000832179,0.0009421693,0.001432069,0.001744426,0.002066974,0.001186074,0.002644335,0.001712941,0.006838675],"category_scores_gemma":[0.001436948,0.0005769056,0.001227119,0.00146361,0.001428282,0.001270079,0.0008114954,0.0009618569,0.0006616517],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002769721,"about_ca_system_score_gemma":0.00165265,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01143517,"about_ca_topic_score_gemma":0.0125777,"domain_scores_codex":[0.9996275,0.00008653331,0.00001149554,0.00002174347,0.0001694478,0.00008332301],"domain_scores_gemma":[0.9995797,0.0001883888,0.00003113671,0.000064465,0.0001025952,0.00003374812],"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":[0.0001882163,0.0001885614,0.001175586,0.0003962587,0.00006159929,0.0002945731,0.0001847899,0.6845089,0.003810023,0.297448,0.00389394,0.007849641],"study_design_scores_gemma":[0.00009531142,0.00001386709,0.0008203517,0.0000308916,0.00001735235,0.00002999971,0.00004896339,0.9499601,0.0009194192,0.04746029,0.0005836267,0.00001986289],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6971675,0.002755856,0.1306832,0.003128887,0.0004573668,0.0005311598,0.001900791,0.001647798,0.1617275],"genre_scores_gemma":[0.9674901,0.0006950267,0.02030824,0.0004066876,0.00009167141,0.0005238202,0.0006677014,0.0002511963,0.009565549],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01143517,"threshold_uncertainty_score":0.02287763,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006353746736396507,"score_gpt":0.2133675478015063,"score_spread":0.2070138010651098,"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."}}