{"id":"W2035762822","doi":"10.1021/jp994480w","title":"Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation","year":2000,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":76,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Pauli exclusion principle; Atomic orbital; Hamiltonian (control theory); Relativistic quantum chemistry; Chemical shift; Density functional theory; Transition metal; Electromagnetic shielding; Coupling constant; Isotropy; Computational chemistry; Metal; Atomic physics; Quantum mechanics; Physical chemistry; 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":[0.00219842,0.0009498943,0.0008024234,0.001099095,0.0007816174,0.0006665775,0.001742489,0.0006747607,0.001570712],"category_scores_gemma":[0.002358965,0.0004434351,0.001011018,0.001053967,0.0009065601,0.0008651134,0.0007154271,0.0009724795,0.0004466848],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008559888,"about_ca_system_score_gemma":0.0008205015,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00234599,"about_ca_topic_score_gemma":0.003374067,"domain_scores_codex":[0.9994079,0.0002141251,0.00003313642,0.00004629125,0.0002420393,0.0000564786],"domain_scores_gemma":[0.9988182,0.0003709113,0.0001306824,0.0003763928,0.0002541395,0.00004967497],"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":[0.0004785325,0.0002016394,0.005018247,0.001008434,0.0003025617,0.0009660581,0.0006965176,0.5589543,0.08351798,0.3030058,0.002830922,0.04301909],"study_design_scores_gemma":[0.0000794943,0.0001770887,0.001883117,0.00007106007,0.00008008706,0.0001452479,0.00009187143,0.9485775,0.02121633,0.0248345,0.002747409,0.00009621443],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4661722,0.003072697,0.5001524,0.0005024032,0.0002521524,0.0001862269,0.0003917548,0.002429574,0.02684072],"genre_scores_gemma":[0.8885341,0.001710101,0.1052405,0.0001433646,0.00007597178,0.0001446784,0.0003931242,0.0004305595,0.003327646],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00234599,"threshold_uncertainty_score":0.01162648,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01077904322793054,"score_gpt":0.2607492612987871,"score_spread":0.2499702180708566,"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."}}