{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001012408,0.0002146005,0.0002542608,0.0001121139,0.0003871506,0.0006022591,0.0002049016,0.0002743359,0.002075649],"category_scores_gemma":[0.0004093202,0.0001581714,0.000125117,0.0001031583,0.0003342059,0.0003501352,0.0002882599,0.0003076967,0.0002532358],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002459363,"about_ca_system_score_gemma":0.0001681971,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002443302,"about_ca_topic_score_gemma":0.0003776295,"domain_scores_codex":[0.9999012,0.00002242794,0.000006337645,0.00001906507,0.00002535046,0.00002556101],"domain_scores_gemma":[0.9998052,0.00007081246,0.00003459454,0.00002100752,0.0000207074,0.0000478037],"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":[0.0007370745,0.0001043888,0.003652496,0.0001526438,0.00004450837,0.0006343393,0.0002077989,0.03264587,0.9382379,0.01330103,0.000316158,0.009965686],"study_design_scores_gemma":[0.0001545438,0.00159924,0.005827825,0.00001645825,0.00009978356,0.0009816507,0.0003073291,0.1145782,0.8631655,0.008053611,0.005139777,0.00007603312],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9956377,0.0000736541,0.001962994,0.00002877778,0.000008561982,0.000005270841,0.00001996316,0.00003269569,0.002230398],"genre_scores_gemma":[0.9992085,0.00002992458,0.0005051962,0.000008713135,0.000001345409,0.000004772569,0.00002312344,0.000007924794,0.0002105404],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002075649,"threshold_uncertainty_score":0.006943703,"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."}}