{"id":"W2031022528","doi":"10.1021/jp0346099","title":"<sup>14,15</sup>N NMR Shielding Constants from Density Functional Theory","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Electromagnetic shielding; Density functional theory; Perturbation theory (quantum mechanics); Isotropy; Atom (system on chip); Atomic physics; Chemistry; Physics; Nuclear magnetic resonance; Computational chemistry; Quantum mechanics; Computer science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002062437,0.00022379,0.0003634156,0.000007823311,0.000170507,0.0000220305,0.0002485919,0.00003577852,0.0004630883],"category_scores_gemma":[0.00009013303,0.0001544734,0.0002613896,0.0001172432,0.0002578033,0.0001467477,0.00008028324,0.0006491157,0.00002304272],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000050162,"about_ca_system_score_gemma":0.00006566522,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004045865,"about_ca_topic_score_gemma":4.892353e-8,"domain_scores_codex":[0.9988576,0.00008372616,0.0002959027,0.0001557711,0.0003429192,0.0002641342],"domain_scores_gemma":[0.9981954,0.0009461282,0.0003151516,0.0002313512,0.0001897865,0.0001222395],"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":[0.0004173901,0.0007793885,0.001336721,0.00002408111,0.001092798,0.000009048291,0.001597325,0.03152353,0.9305606,0.02858177,0.002819281,0.001258021],"study_design_scores_gemma":[0.0005703555,0.00001802212,0.00005992657,0.0000403616,0.0001551605,0.000005473645,0.001065876,0.0002151418,0.5236815,0.4735516,0.0004633434,0.0001732734],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9534278,0.0001013158,0.02792335,0.00006884658,0.00002547486,0.00004652409,0.00002084312,0.00001242073,0.01837341],"genre_scores_gemma":[0.9982223,0.000002142702,0.0001084607,0.00006681,0.001314044,0.00000193611,0.000005426159,0.00001844729,0.0002604537],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4449698,"threshold_uncertainty_score":0.6299241,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01083511651099097,"score_gpt":0.2313347169150702,"score_spread":0.2204996004040792,"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."}}