{"id":"W2214572500","doi":"10.1139/cjc-2015-0399","title":"Exploring the structural and conformational properties of dioxygen dihalides (halogen = F, Cl, Br)","year":2015,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Antibonding molecular orbital; Lone pair; Crystallography; Natural bond orbital; Delocalized electron; Single bond; Fluorine; Halogen; Density functional theory; Bond order; Atomic orbital; Computational chemistry; Bond length; Molecule; Electron; Crystal structure; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001443696,0.000104876,0.0001621526,0.00002432735,0.00009893434,0.00005269466,0.0002612945,0.00006739365,0.0001228413],"category_scores_gemma":[0.000106883,0.00006812897,0.00005829713,0.00005208003,0.0001925604,0.0001974295,0.00002099855,0.0002730015,0.000001017082],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001061323,"about_ca_system_score_gemma":0.0009347665,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004690432,"about_ca_topic_score_gemma":0.00008662917,"domain_scores_codex":[0.9992203,0.000006272342,0.0003481027,0.00006051684,0.0001842249,0.000180621],"domain_scores_gemma":[0.9990395,0.00001867416,0.0002064857,0.0001295086,0.0002588146,0.0003470406],"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":[0.00008959285,0.00000858848,0.006188186,0.0005165812,0.0004627924,0.00009571842,0.0108261,0.0004424202,0.97698,0.0002689584,0.001763061,0.002357978],"study_design_scores_gemma":[0.0005598824,0.00001591972,0.0002931562,0.0002163371,0.00004485622,0.001596062,0.00423201,0.0001264685,0.9862698,0.0003755623,0.006107585,0.0001623105],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9920663,0.002440722,0.000001150775,0.0003128155,0.0001424917,0.00001423072,0.00001304592,0.000003513559,0.005005756],"genre_scores_gemma":[0.999308,0.00003629792,0.00002497408,0.00002265025,0.0002835928,0.000001090349,0.000003376141,0.00001006043,0.0003098825],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009289823,"threshold_uncertainty_score":0.2778219,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04558724155893117,"score_gpt":0.1950013355631056,"score_spread":0.1494140940041744,"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."}}