{"id":"W2008266475","doi":"10.1063/1.1561047","title":"NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the “Loc.3” approximation","year":2003,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; Université de Montréal; Compute Canada","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Perturbation theory (quantum mechanics); Excitation; Diagonal; Density functional theory; Coupled cluster; Basis set; Quantum mechanics; Physics; Atomic physics; Electromagnetic shielding; Perturbation (astronomy); Time-dependent density functional theory; Molecule; Mathematics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003670493,0.0007639348,0.0009708318,0.0006197646,0.0007816554,0.0006815467,0.002151141,0.001328878,0.002614214],"category_scores_gemma":[0.006416494,0.0003111538,0.001019651,0.0006406063,0.001612004,0.00187721,0.001638635,0.002007915,0.0004298089],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000770791,"about_ca_system_score_gemma":0.0009569674,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00390746,"about_ca_topic_score_gemma":0.001939106,"domain_scores_codex":[0.9989585,0.0005889595,0.0000236784,0.00005238684,0.0002825623,0.00009394238],"domain_scores_gemma":[0.9972702,0.001669398,0.0001264219,0.0005472701,0.0002832566,0.0001034669],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004517028,0.0001734718,0.0007300142,0.0003240954,0.00006362741,0.000554312,0.0003814461,0.3190086,0.008530385,0.6402344,0.004638587,0.02490936],"study_design_scores_gemma":[0.00003660837,0.00004936819,0.0001774297,0.00001786498,0.000008070265,0.00003028026,0.00002619036,0.9232031,0.001408865,0.07437146,0.0006536529,0.00001710901],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3823189,0.002187021,0.5415021,0.005104815,0.0006894629,0.0001751716,0.000467521,0.001276782,0.06627823],"genre_scores_gemma":[0.8935859,0.0009285208,0.1002687,0.0009621328,0.0002466039,0.0001996261,0.0002978443,0.0003510618,0.003159644],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00390746,"threshold_uncertainty_score":0.01941168,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01717809380122935,"score_gpt":0.238920360095089,"score_spread":0.2217422662938597,"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."}}