{"id":"W2130015425","doi":"10.1021/jp061350w","title":"Solid-State <sup>25</sup>Mg NMR Spectroscopic and Computational Studies of Organic Compounds. Square-Pyramidal Magnesium(II) Ions in Aqua(magnesium) Phthalocyanine and Chlorophyll <i>a</i>","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"Chemistry; Quadrupole; Basis set; Ion; Density functional theory; Magnesium; NMR spectra database; Square pyramidal molecular geometry; Analytical Chemistry (journal); Molecule; Crystallography; Computational chemistry; Spectral line; Atomic physics; 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":[0.0001454954,0.000247325,0.0005074952,0.00002894893,0.00016499,0.00002034946,0.0002444102,0.00006048791,0.00003316265],"category_scores_gemma":[0.00003599441,0.0001905658,0.00008571932,0.0002048557,0.0006202113,0.000112166,0.000156042,0.0004341676,8.784519e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007770892,"about_ca_system_score_gemma":0.00005370332,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000164811,"about_ca_topic_score_gemma":0.000003727118,"domain_scores_codex":[0.9986548,0.00002197789,0.000588635,0.0001965123,0.0002972461,0.0002407571],"domain_scores_gemma":[0.9987735,0.000308459,0.0004412868,0.0002098112,0.0001876895,0.00007922751],"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":[0.00008139828,0.0004753919,0.0003767662,0.0004249768,0.00003217084,0.00001207023,0.0005320919,0.01067392,0.9869258,0.0002626264,0.0001236386,0.00007918264],"study_design_scores_gemma":[0.002191877,0.0002602048,0.001381143,0.000209918,0.0002151472,0.0003696244,0.00129426,0.01722888,0.9325277,0.04368521,0.0002121653,0.0004238406],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9972129,0.0007802875,0.0006319102,0.0005566553,0.00000250722,0.00007906642,0.00003031258,0.0000248227,0.0006814762],"genre_scores_gemma":[0.9985878,0.00008734253,0.0005864617,0.00002955419,0.0002962956,0.000007398441,0.0000122797,0.00002487133,0.0003679389],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05439803,"threshold_uncertainty_score":0.777105,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009702862610708417,"score_gpt":0.2841277684696158,"score_spread":0.2744249058589074,"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."}}