{"id":"W2080405575","doi":"10.1021/jp901991s","title":"Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin−Orbital Coupling Included. Applications to <sup>187</sup>Os, <sup>195</sup>Pt, and <sup>13</sup>C in Heavy-Metal Complexes","year":2009,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":63,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Atomic orbital; Chemistry; Chemical shift; Hamiltonian (control theory); Spin (aerodynamics); Molecular orbital; Computational chemistry; Osmium; Density functional theory; Slater-type orbital; Atomic physics; Quantum mechanics; Molecule; Physical chemistry; Physics; Basis set; Ruthenium; Electron; Linear combination of atomic orbitals; Thermodynamics","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004985756,0.0003939045,0.0007289271,0.00007448273,0.0002792348,0.00006594293,0.0004580879,0.00009317454,0.00003760722],"category_scores_gemma":[0.00007568908,0.0003195179,0.000196442,0.0004561774,0.0001366001,0.0003019754,0.0001456706,0.0005489278,8.014422e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001706176,"about_ca_system_score_gemma":0.000110683,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008804549,"about_ca_topic_score_gemma":0.000002342802,"domain_scores_codex":[0.997696,0.00002626727,0.0009887069,0.0003937596,0.0004227893,0.0004724105],"domain_scores_gemma":[0.9978802,0.000427744,0.0007284856,0.000414043,0.0003375277,0.0002119513],"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":[0.0002691532,0.0002433201,0.000160315,0.0002052812,0.00007746362,0.000004660708,0.0009411965,0.314684,0.6813464,0.0001854774,0.0000368029,0.001845923],"study_design_scores_gemma":[0.001147201,0.000237623,0.00005907488,0.0003092806,0.0002395959,0.0002745436,0.002657142,0.3515182,0.6398743,0.003064413,0.0002377871,0.0003808438],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8899487,0.00009773246,0.1089183,0.0002772088,8.585232e-7,0.0005008241,0.0001031836,0.000041674,0.0001115873],"genre_scores_gemma":[0.9534608,0.00001164642,0.04591941,0.00007262368,0.0003708813,0.00005095223,0.00004591811,0.00004921851,0.00001860966],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06351209,"threshold_uncertainty_score":0.9999257,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02265097777195238,"score_gpt":0.3604431000729867,"score_spread":0.3377921223010343,"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."}}