{"id":"W1971277577","doi":"10.1021/ja9942134","title":"Indirect Nuclear Spin−Spin Coupling Tensors in Diatomic Molecules:  A Comparison of Results Obtained by Experiment and First Principles Calculations","year":2000,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":61,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Chemistry; Diatomic molecule; Hyperfine structure; Spin (aerodynamics); Tensor (intrinsic definition); Isotropy; Anisotropy; Ab initio quantum chemistry methods; Rotational–vibrational spectroscopy; Fermi contact interaction; Coupling (piping); Coupling constant; Atomic physics; Ab initio; Molecule; Molecular physics; Computational chemistry; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001165766,0.001045379,0.001328987,0.001632048,0.0007607138,0.0008910886,0.001797257,0.0009717613,0.002100474],"category_scores_gemma":[0.00136367,0.0003858592,0.000540929,0.001732585,0.001189986,0.0009659279,0.0005470218,0.0007857842,0.000473874],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001072522,"about_ca_system_score_gemma":0.001194597,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004046,"about_ca_topic_score_gemma":0.005545802,"domain_scores_codex":[0.999513,0.0001437251,0.0000159658,0.00002286903,0.0002516403,0.00005270771],"domain_scores_gemma":[0.9992582,0.0003294146,0.00005030386,0.0001797934,0.0001440826,0.00003815859],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003585977,0.0003426158,0.002619743,0.001650184,0.0001225239,0.0002953847,0.0004875549,0.7571681,0.02210433,0.1583405,0.002119646,0.05439084],"study_design_scores_gemma":[0.00008034764,0.00009727304,0.0009338047,0.00007520687,0.00002307691,0.00003152388,0.00006536354,0.9724607,0.005372689,0.01941775,0.001414829,0.00002733941],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7462217,0.004891319,0.2020138,0.0007758188,0.0001115355,0.0002214833,0.001264093,0.001086228,0.04341404],"genre_scores_gemma":[0.9265304,0.002851872,0.06716115,0.0001358821,0.00004172974,0.0003085246,0.0007037417,0.0003090776,0.001957654],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004046,"threshold_uncertainty_score":0.008044899,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0150641676963147,"score_gpt":0.3051029480817177,"score_spread":0.290038780385403,"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."}}