{"id":"W2090168903","doi":"10.1016/j.elspec.2010.10.002","title":"K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory","year":2010,"lang":"en","type":"article","venue":"Journal of Electron Spectroscopy and Related Phenomena","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":31,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of British Columbia","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Binding energy; Core electron; Atomic physics; Chemistry; Ionization energy; Density functional theory; Ionization; Molecule; Atom (system on chip); Absolute deviation; Electron; Computational chemistry; Physics; Ion; Nuclear physics","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":[0.0009734941,0.0007942186,0.001568184,0.001715923,0.002589924,0.001244537,0.003043854,0.002590847,0.007002267],"category_scores_gemma":[0.001425367,0.0006048267,0.001086169,0.001689003,0.001370354,0.0009947338,0.001017791,0.001409445,0.0008334066],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002460887,"about_ca_system_score_gemma":0.001687376,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01491049,"about_ca_topic_score_gemma":0.02945237,"domain_scores_codex":[0.9996127,0.00008627938,0.00001673566,0.00002282102,0.0001432335,0.0001182205],"domain_scores_gemma":[0.999395,0.0002622349,0.00004194346,0.00007088696,0.000158971,0.00007101743],"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":[0.0008873229,0.000421411,0.004896217,0.001250257,0.0002965122,0.001111266,0.0004681735,0.678818,0.01324524,0.270806,0.01019089,0.01760875],"study_design_scores_gemma":[0.0001476903,0.00007871117,0.00285812,0.0001020748,0.00005338761,0.000101977,0.0002623223,0.9626658,0.002556102,0.02983398,0.001278907,0.00006088927],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9234359,0.002049332,0.02192264,0.001350093,0.0003580916,0.0001352215,0.001312515,0.0006279284,0.04880831],"genre_scores_gemma":[0.9856226,0.0004813223,0.007604226,0.0003708756,0.00004439736,0.0001672592,0.0009864956,0.0001135156,0.004609402],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01491049,"threshold_uncertainty_score":0.02964741,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005173428538528097,"score_gpt":0.238224721490647,"score_spread":0.2330512929521189,"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."}}