{"id":"W2322433180","doi":"10.1021/ol302803j","title":"Importance of Secondary Interactions in Twisted Doubly Hydrogen Bonded Complexes","year":2012,"lang":"en","type":"article","venue":"Organic Letters","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa; Memorial University of Newfoundland; Western University","funders":"","keywords":"Chemistry; Hydrogen bond; Planar; Topology (electrical circuits); Twist; Sequence (biology); Hydrogen; Computational chemistry; Molecule; Crystallography; Chemical physics; Stereochemistry; Organic chemistry; Geometry; Combinatorics","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":[0.00005815756,0.0001254551,0.0001641683,0.0001088777,0.00004005368,0.0000108251,0.0001433605,0.00003435284,0.003364574],"category_scores_gemma":[0.00002248551,0.0001364505,0.0001183173,0.000216548,0.0000626725,0.0002127162,0.00004295016,0.0002780616,0.0000175291],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007936872,"about_ca_system_score_gemma":0.00002407235,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001153359,"about_ca_topic_score_gemma":0.0004325917,"domain_scores_codex":[0.9991639,0.00001660051,0.000301479,0.0001562842,0.000105687,0.0002560705],"domain_scores_gemma":[0.9994319,0.00005020122,0.000132513,0.00029642,0.00001876728,0.00007019527],"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":[0.00001432317,0.0001311556,0.02829013,0.00003364137,0.00006360075,0.000008535458,0.0005538639,0.000002948481,0.9688874,0.00006323672,0.001870915,0.00008018465],"study_design_scores_gemma":[0.000586323,0.000004989087,0.0105091,0.00004532476,0.00003544411,0.00008834565,0.0004401486,0.000007086596,0.9740549,0.000024575,0.01400266,0.0002011545],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947734,0.0001270725,0.00006686441,0.000704097,0.0001361624,0.00004735046,0.0000345871,0.00004701065,0.004063464],"genre_scores_gemma":[0.9987992,0.000003633734,0.0001316212,0.0007957545,0.00007596622,0.00001198736,0.00007671778,0.00002336801,0.00008173798],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01778102,"threshold_uncertainty_score":0.9975465,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01329742783739764,"score_gpt":0.248261182109403,"score_spread":0.2349637542720054,"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."}}