{"id":"W2068149234","doi":"10.1021/ct100046a","title":"The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory","year":2010,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Atomic orbital; Electromagnetic shielding; Basis set; Physics; Density functional theory; Magnetic moment; Perturbation theory (quantum mechanics); Linear combination of atomic orbitals; Quantum mechanics; Atomic physics; Molecular physics","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":[],"consensus_categories":[],"category_scores_codex":[0.0006514068,0.000110021,0.0002255999,0.00003796706,0.00008164191,0.00002629784,0.00005860315,0.00004663436,0.000003398067],"category_scores_gemma":[0.00009745351,0.00007851025,0.00006343382,0.00007712594,0.0002161976,0.0001001548,0.00004141662,0.0003495426,3.309488e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000240244,"about_ca_system_score_gemma":0.00002616565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001445619,"about_ca_topic_score_gemma":7.532459e-8,"domain_scores_codex":[0.9991537,0.00009536298,0.0003523804,0.0001138082,0.0001774689,0.0001073025],"domain_scores_gemma":[0.9979938,0.001474126,0.0003032988,0.00006034894,0.0001165454,0.00005189679],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.001246503,0.0001637593,0.005716546,0.00004641531,0.0000791353,0.000001353742,0.0003822868,0.00269267,0.6808476,0.2997894,0.00002278449,0.009011588],"study_design_scores_gemma":[0.001101571,0.00004088499,0.003298889,0.0001095566,0.00004029439,0.000005427164,0.0002908702,0.00929221,0.106521,0.8791513,0.00001114668,0.0001368077],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9820759,0.00007598849,0.01743268,0.00005169706,0.00008637182,0.00006925542,0.00000302214,0.00000359867,0.0002015436],"genre_scores_gemma":[0.9995914,0.000001462946,0.0001712765,0.00001751802,0.0001999223,0.000002778537,0.00000589146,0.0000074175,0.000002372616],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5793619,"threshold_uncertainty_score":0.3201555,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01058667185935913,"score_gpt":0.2574289283121279,"score_spread":0.2468422564527688,"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."}}