{"id":"W2951263832","doi":"10.1021/acs.jpca.9b03587","title":"Single-Crystal NMR Characterization of Halogen Bonds","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Characterization (materials science); Halogen; Halogen bond; Crystallography; Chemistry; Single crystal; Crystal (programming language); Materials science; Nanotechnology; Organic chemistry; Computer science","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0000790319,0.000106781,0.0002098992,0.00001605713,0.00002963068,0.00001230227,0.0002498736,0.00005442054,0.0004658908],"category_scores_gemma":[0.00003221412,0.00007685978,0.0002292847,0.0001012434,0.00006941953,0.00009492352,0.00003946181,0.000281319,0.000003537851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002545741,"about_ca_system_score_gemma":0.00003282413,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002004747,"about_ca_topic_score_gemma":1.218523e-7,"domain_scores_codex":[0.9992833,0.00001503403,0.0002755634,0.00007247012,0.0002358281,0.0001178054],"domain_scores_gemma":[0.9990694,0.00008170251,0.0004275765,0.0002254485,0.0001414793,0.00005442202],"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":[0.0001241833,0.0002779299,0.00003867913,0.0001071535,0.00008429858,0.000003135594,0.0002686561,0.0001792587,0.9986881,0.00001903026,0.00002888718,0.0001807012],"study_design_scores_gemma":[0.0003002718,0.00006205944,0.00007229701,0.00007567635,0.00009067902,0.0001089593,0.0001615545,0.0003449899,0.9953532,0.0001083588,0.003241064,0.00008089402],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9898317,0.00002064712,0.0002189483,0.00007706253,0.00001782467,0.00002126139,0.00002665535,0.000007832671,0.009778045],"genre_scores_gemma":[0.9990417,0.000004205334,0.000008831415,0.00002000996,0.0002963847,6.628798e-7,0.00001917303,0.00001256319,0.0005964241],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009210022,"threshold_uncertainty_score":0.5101178,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007593577026578997,"score_gpt":0.2187817943648382,"score_spread":0.2111882173382592,"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."}}