{"id":"W1980196393","doi":"10.1002/1096-987x(20010115)22:1<102::aid-jcc10>3.0.co;2-f","title":"Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules","year":2000,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Density functional theory; X-ray photoelectron spectroscopy; Diamond; Graphite; Valence (chemistry); Molecule; Chemistry; Spectral line; Electronic structure; Computational chemistry; Physical chemistry; Nuclear magnetic resonance; Physics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001255046,0.0003059976,0.0003617916,0.0003186873,0.0002982845,0.0002210784,0.0004746678,0.0003439852,0.002182351],"category_scores_gemma":[0.0005432974,0.0001690804,0.0002343701,0.0003547555,0.0001373439,0.0002603497,0.0001218479,0.00023014,0.0001901144],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005609524,"about_ca_system_score_gemma":0.0003259047,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002233965,"about_ca_topic_score_gemma":0.002252259,"domain_scores_codex":[0.9999425,0.00001021218,0.000002192575,0.000006076556,0.00003067372,0.000008396491],"domain_scores_gemma":[0.9999015,0.00005407671,0.000005980465,0.000009143242,0.0000242725,0.000004928816],"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":[0.0001835886,0.0001007683,0.003014731,0.0003274965,0.00004977234,0.0003128384,0.00009253882,0.917513,0.04431564,0.01489445,0.001368647,0.01782661],"study_design_scores_gemma":[0.00002480929,0.00004537544,0.001546971,0.000006102699,0.000006913049,0.0000367237,0.00003019934,0.9818162,0.01282065,0.002935597,0.0007196857,0.00001071119],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9679098,0.0002476809,0.02454128,0.0001477934,0.00001190444,0.00002674395,0.001066427,0.0002039858,0.005844403],"genre_scores_gemma":[0.9861814,0.0001947463,0.01177335,0.00001767242,0.000003265885,0.00006536113,0.0006792163,0.00003118462,0.001053831],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002233965,"threshold_uncertainty_score":0.007300735,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005630231754087121,"score_gpt":0.2503450450083884,"score_spread":0.2447148132543013,"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."}}