{"id":"W2102701527","doi":"10.1002/cmr.a.20155","title":"Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs","year":2010,"lang":"en","type":"article","venue":"Concepts in Magnetic Resonance Part A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":189,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"Electric field gradient; Chemistry; Atomic orbital; Molecular orbital; Density functional theory; Computational chemistry; Molecule; Chemical physics; Atomic physics; Molecular physics; Physics; Electron; Quadrupole; Quantum mechanics","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":[0.0000734897,0.0001913593,0.0005406391,0.0001407999,0.00005045981,0.00000825403,0.0002541047,0.00005278158,0.0004955297],"category_scores_gemma":[0.00002945313,0.0001829081,0.0001415337,0.001000795,0.000130601,0.00006138231,0.0001202038,0.0003767177,0.000007234213],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004501896,"about_ca_system_score_gemma":0.00001449168,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003507562,"about_ca_topic_score_gemma":0.0003816908,"domain_scores_codex":[0.9986147,0.00003903075,0.000443457,0.0003437055,0.0001758215,0.0003832962],"domain_scores_gemma":[0.9991359,0.000246116,0.0001392575,0.0003806977,0.0000437895,0.00005428504],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"observational","study_design_scores_codex":[0.00003609235,0.00007047399,0.9427137,0.000007859234,0.00004048052,0.000002482892,0.0008265204,0.0008547179,0.0164856,0.003582112,0.0001144202,0.03526551],"study_design_scores_gemma":[0.001449103,0.000191298,0.9034073,0.00005645444,0.0001897942,3.842827e-7,0.0004387388,0.01361196,0.04218383,0.03230327,0.005555867,0.0006119747],"study_design_candidate":"observational","study_design_consensus":"observational","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996046,0.0009599252,0.00001632755,0.00005121881,0.00009101014,0.0001659047,0.00002000729,0.000009412211,0.002640182],"genre_scores_gemma":[0.9993879,0.00001661262,0.0002376298,0.00003418289,0.0000664398,0.00003685026,0.00001233615,0.00001275669,0.0001952706],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03930641,"threshold_uncertainty_score":0.7458774,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006436022829632533,"score_gpt":0.2679073249474946,"score_spread":0.2614713021178621,"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."}}