{"id":"W2070890872","doi":"10.1021/ja012596b","title":"Periodic Trends in Indirect Nuclear Spin−Spin Coupling Tensors:  Relativistic Density Functional Calculations for Interhalogen Diatomics","year":2002,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":55,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; University of Alberta; Dalhousie University","funders":"","keywords":"Chemistry; Homonuclear molecule; Heteronuclear molecule; Coupling constant; Diatomic molecule; Rotational–vibrational spectroscopy; Hyperfine structure; Spin (aerodynamics); Density functional theory; Atomic physics; Relativistic quantum chemistry; Computational chemistry; Molecule; Quantum mechanics; Physics; 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":[],"consensus_categories":[],"category_scores_codex":[0.0001192903,0.0001332842,0.0003202707,0.00002840562,0.0001551811,0.00002158555,0.000259632,0.00007892302,0.0001546778],"category_scores_gemma":[0.0001397016,0.0001039082,0.0005165371,0.0003419014,0.0002781903,0.00006295399,0.00007459545,0.0005432949,0.000001713264],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003964566,"about_ca_system_score_gemma":0.00001753779,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007849678,"about_ca_topic_score_gemma":9.410724e-7,"domain_scores_codex":[0.9990297,0.000007439178,0.0004117398,0.0001631829,0.0001799588,0.0002079602],"domain_scores_gemma":[0.9989083,0.0001468213,0.000571069,0.0002067237,0.00009304178,0.00007398479],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001496154,0.0006173452,0.02902061,0.00005459043,0.000288171,0.000003227555,0.001163894,0.004855517,0.9266091,0.0006606058,0.02271782,0.01385948],"study_design_scores_gemma":[0.005398581,0.000336736,0.06498253,0.0006281285,0.0008878828,0.000546241,0.003294234,0.6729839,0.1929563,0.01083584,0.04512934,0.002020255],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9952692,0.0000473222,0.002895057,0.001408971,0.00001651425,0.00004768031,0.00002083713,0.00003253096,0.0002619361],"genre_scores_gemma":[0.987398,0.00004132331,0.01179195,0.0002841949,0.0002476587,0.00001124923,0.000005860954,0.00002476299,0.0001949692],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7336528,"threshold_uncertainty_score":0.4237252,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0249433606667568,"score_gpt":0.2838584706837526,"score_spread":0.2589151100169958,"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."}}