{"id":"W4256663194","doi":"10.26434/chemrxiv.13253918","title":"Catalytic Activation via π –Backbonding in Halogen Bonds?","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; University of British Columbia","funders":"Western Canada Research Grid; Compute Canada","keywords":"Halogen bond; Reactivity (psychology); Chemistry; Lewis acids and bases; Halogen; Covalent bond; Catalysis; Non-covalent interactions; Density functional theory; Photochemistry; Stereochemistry; Computational chemistry; Molecule; Organic chemistry; Alkyl; Hydrogen bond","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003927448,0.000433003,0.0004240373,0.0001831366,0.0004073669,0.001267244,0.0007829835,0.0008434477,0.01885702],"category_scores_gemma":[0.0007198804,0.0002920152,0.0004028485,0.0001814942,0.0008754248,0.002559282,0.001013263,0.0007180041,0.001546251],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000281258,"about_ca_system_score_gemma":0.0004107896,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009089416,"about_ca_topic_score_gemma":0.001291506,"domain_scores_codex":[0.9998659,0.00002565912,0.000004311108,0.00002407554,0.0000193195,0.00006077588],"domain_scores_gemma":[0.9998521,0.00006512368,0.00001814104,0.00003693413,0.00001015479,0.00001765943],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0008885913,0.0004950393,0.006248572,0.002467182,0.0001935794,0.002060552,0.0009879057,0.08500737,0.06058713,0.7583948,0.007178454,0.07549081],"study_design_scores_gemma":[0.0006367395,0.00137975,0.004426317,0.00042146,0.000256129,0.00161351,0.00205227,0.3192953,0.05756574,0.5484641,0.06370238,0.0001863641],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8844001,0.004584183,0.03861184,0.002372283,0.0003648128,0.00008971671,0.0002589662,0.0005934425,0.06872466],"genre_scores_gemma":[0.9937308,0.001485345,0.00171073,0.0001915363,0.00002419043,0.00003671719,0.00006246293,0.00005043345,0.002707931],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01885702,"threshold_uncertainty_score":0.06308305,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02441687148572384,"score_gpt":0.2659235169019379,"score_spread":0.2415066454162141,"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."}}