{"id":"W2134054707","doi":"10.1007/s00269-008-0253-3","title":"Ab initio calculations on the O2 3−-Y3+ center in CaF2 and SrF2: its electronic structure and hyperfine constants","year":2008,"lang":"en","type":"article","venue":"Physics and Chemistry of Minerals","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Saskatchewan","funders":"Division of Chemistry; Western Canada Research Grid","keywords":"Chemistry; Hyperfine structure; Unpaired electron; Density functional theory; Ab initio; Electron paramagnetic resonance; Hybrid functional; Atomic physics; Ab initio quantum chemistry methods; Resonance (particle physics); Paramagnetism; Computational chemistry; Nuclear magnetic resonance; Molecule; Condensed matter physics; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00002666652,0.0001501842,0.0001851367,0.000007763487,0.0001046716,0.00001347799,0.00006451156,0.0001004436,0.0001088136],"category_scores_gemma":[0.00001148585,0.0001115904,0.00002498303,0.00006629356,0.0001454906,0.00003355204,0.00004060184,0.0002631628,3.765954e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001938415,"about_ca_system_score_gemma":0.00003689649,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002023671,"about_ca_topic_score_gemma":0.000003554924,"domain_scores_codex":[0.9993339,0.000005645973,0.0001741772,0.0001915482,0.0001025808,0.0001921043],"domain_scores_gemma":[0.999646,0.00006028469,0.0000712177,0.00014337,0.00003403315,0.00004509756],"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":[0.00002178245,0.00006199125,0.001918335,0.0001115345,0.00005053947,0.000006593044,0.0002098957,0.00002366104,0.994818,0.002343906,0.0002972866,0.0001365332],"study_design_scores_gemma":[0.001542089,0.0000285287,0.0007571158,0.0001583852,0.00003696411,0.0001729297,0.0001042694,0.001002617,0.9915459,0.002532495,0.001829393,0.0002893574],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9909886,0.0009222576,4.007316e-7,0.0003404263,0.00001006449,0.00003667221,0.00008415064,0.00000806963,0.007609397],"genre_scores_gemma":[0.998317,0.0007788319,0.000006681331,0.00006552598,0.00009124787,0.00000298773,0.00003480299,0.00001219094,0.000690755],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007328415,"threshold_uncertainty_score":0.4550524,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01222594229290789,"score_gpt":0.2049141438082018,"score_spread":0.1926882015152939,"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."}}