{"id":"W6922167164","doi":"10.1021/cg200889y.s004","title":"Multinuclear Solid-State Magnetic Resonance and X-ray Diffraction Study of Some Thiocyanate and Selenocyanate Complexes Exhibiting Halogen Bonding","year":2016,"lang":"en","type":"article","venue":"Figshare","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Thiocyanate; Halogen bond; Halogen; Chemical shift; Nuclear magnetic resonance spectroscopy; Residual dipolar coupling; Context (archaeology); Resonance (particle physics); NMR spectra database","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00005844912,0.0001978676,0.000254369,0.00005871702,0.000200277,0.00005152888,0.0001331184,0.000106204,0.007188592],"category_scores_gemma":[0.0001667628,0.0001488982,0.00003239032,0.00007801061,0.0000240154,0.0001979301,0.0002120957,0.0001895573,0.00005176356],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004241016,"about_ca_system_score_gemma":0.00001522451,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004368214,"about_ca_topic_score_gemma":0.00001424466,"domain_scores_codex":[0.9988092,0.00002710738,0.0003206099,0.0003669454,0.0001806885,0.0002954494],"domain_scores_gemma":[0.9992389,0.0001904322,0.0001866167,0.0002220221,0.00008040723,0.0000815844],"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":[0.0001299197,0.0002484897,0.003704655,0.0007626876,0.0001211746,0.000118972,0.002947308,0.0000171895,0.9434754,0.00007774846,0.005033153,0.04336326],"study_design_scores_gemma":[0.03211869,0.00278849,0.3272181,0.03197369,0.000563409,0.0005793977,0.01062057,0.01707457,0.40077,0.002684547,0.1682962,0.005312243],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9908763,0.001979178,1.151181e-7,0.00004916484,0.00002707368,0.0001346967,0.00614938,0.00008819367,0.0006958803],"genre_scores_gemma":[0.9980373,0.00008223876,0.00003138177,0.00002014057,0.00007083319,0.0000173438,0.0002946785,0.0000419258,0.001404125],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5427054,"threshold_uncertainty_score":0.993719,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.016071424101599,"score_gpt":0.2332912686937733,"score_spread":0.2172198445921743,"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."}}