{"id":"W2109907412","doi":"10.1139/v11-050","title":"An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Atomic orbital; Basis set; Chemistry; Density functional theory; Electromagnetic shielding; Scalar (mathematics); Quantum mechanics; Perturbation theory (quantum mechanics); Magnetic moment; Slater-type orbital; Linear combination of atomic orbitals; Physics; Computational chemistry; Mathematics; Electron","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.0001901555,0.0001113817,0.0002038404,0.00002779032,0.00008719956,0.0000145334,0.0001133594,0.00004481812,0.00002666961],"category_scores_gemma":[0.00004194118,0.00009031907,0.00007358593,0.00005784559,0.0001423446,0.00008122501,0.00001034966,0.0001890103,1.446264e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001025393,"about_ca_system_score_gemma":0.0002747236,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003421292,"about_ca_topic_score_gemma":0.0000275458,"domain_scores_codex":[0.999361,0.00001298578,0.0002616961,0.0001151314,0.00008124879,0.0001679753],"domain_scores_gemma":[0.9992085,0.0001481403,0.0002182203,0.0001225718,0.0001355143,0.0001670589],"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":[0.0003848657,0.0001048232,0.06084001,0.0001719086,0.0001740952,0.000004558312,0.001057174,0.0008271252,0.9325712,0.002762184,0.0001079415,0.0009941474],"study_design_scores_gemma":[0.003058829,0.0001030697,0.0173216,0.0004002653,0.0001231119,0.000009048223,0.002766571,0.01384428,0.9108132,0.05095804,0.0000831914,0.000518764],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959988,0.0001150442,0.003334902,0.00002555298,0.00004263516,0.00008757184,0.00003579312,0.000001716197,0.0003579691],"genre_scores_gemma":[0.9995345,3.374568e-7,0.0002140458,0.00001667811,0.0001964791,0.000008018685,0.00001104395,0.00001153641,0.000007359144],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04819585,"threshold_uncertainty_score":0.3683105,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01983180817664789,"score_gpt":0.2314557100598212,"score_spread":0.2116239018831733,"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."}}