{"id":"W2097622028","doi":"10.1139/v11-009","title":"A multinuclear solid-state magnetic resonance and GIPAW DFT study of anhydrous calcium chloride and its hydrates","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Chemistry; Electric field gradient; Isostructural; Anhydrous; Density functional theory; Nuclear quadrupole resonance; Metal halides; Solid-state nuclear magnetic resonance; Chlorine; Halogen; Inorganic chemistry; Quadrupole; Halide; Analytical Chemistry (journal); Crystallography; Nuclear magnetic resonance; Computational chemistry; Alkyl; Crystal structure; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001596806,0.0002631475,0.0004361722,0.0003024453,0.0004555566,0.000344622,0.0007460119,0.000632361,0.001745102],"category_scores_gemma":[0.0003303347,0.0001930294,0.000244889,0.0002935096,0.0006507613,0.0003036848,0.0003511879,0.0003553219,0.0001177512],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004674102,"about_ca_system_score_gemma":0.0005516359,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01077956,"about_ca_topic_score_gemma":0.008254596,"domain_scores_codex":[0.9999348,0.00001194707,0.000002500901,0.000007492889,0.00002357485,0.00001966498],"domain_scores_gemma":[0.9998993,0.00003539688,0.00001605896,0.00001087926,0.00002153483,0.00001672239],"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":[0.0006996446,0.0002637137,0.007153574,0.0007783584,0.0001322305,0.00265342,0.0006085967,0.8377086,0.09928707,0.03654816,0.003017427,0.01114918],"study_design_scores_gemma":[0.00006210073,0.00009953232,0.002277753,0.00001370133,0.00001412308,0.00004899617,0.0001387038,0.9893038,0.006060717,0.001299531,0.000666995,0.0000138492],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9943569,0.0001634747,0.001643384,0.0001808784,0.000009862793,0.00001161182,0.0001273666,0.00003457031,0.003471962],"genre_scores_gemma":[0.9973411,0.0001101317,0.001868879,0.00002967966,0.000007528765,0.00001475628,0.0001395865,0.000008509254,0.0004798206],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01077956,"threshold_uncertainty_score":0.02143365,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02076154446976232,"score_gpt":0.2512522242122562,"score_spread":0.2304906797424938,"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."}}