{"id":"W1989934754","doi":"10.1007/s11224-010-9700-0","title":"Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation","year":2010,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Research Council Canada; National Institute for Nanotechnology","funders":"Engineering and Physical Sciences Research Council","keywords":"Chemistry; Molecule; Gas phase; Halogen; Crystallography; Symmetry (geometry); Ab initio; Molecular symmetry; Hydrogen bond; Electron diffraction; Solid-state; Ab initio quantum chemistry methods; Phase (matter); Asymmetry; Plane symmetry; Crystal structure; Halogen bond; Diffraction; Physical chemistry; Organic chemistry","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00008729892,0.0003125159,0.0002824942,0.00003474047,0.0001070901,0.00009492745,0.0002532892,0.0003807189,0.001534139],"category_scores_gemma":[0.0001849508,0.0002971844,0.00006770605,0.0001595171,0.0005155159,0.0001078636,0.0001006974,0.001079794,0.000002321205],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004371617,"about_ca_system_score_gemma":0.00008244388,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001803176,"about_ca_topic_score_gemma":0.00002662746,"domain_scores_codex":[0.9984293,0.00001476473,0.0003412552,0.0005203947,0.0002548829,0.000439395],"domain_scores_gemma":[0.9991456,0.00004653073,0.00009868509,0.0003960086,0.00004476364,0.0002684401],"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":[0.00007033157,0.000009052937,0.004246736,0.0001658405,0.00001564056,0.00006619388,0.000160562,0.00000211078,0.984939,0.007709139,0.00002437439,0.002591008],"study_design_scores_gemma":[0.001233284,0.00001214044,0.001543111,0.00003003739,0.00001514042,0.0002674137,0.0000762304,0.0008929456,0.9252524,0.07025576,0.00008747993,0.0003340757],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9944167,0.0001112216,0.00001328174,0.0001374265,0.0001050021,0.00005594852,0.00007325126,0.00008219499,0.005004936],"genre_scores_gemma":[0.9987676,0.000009309832,0.0005966759,0.00008508395,0.0002398528,0.000009768005,0.0001464696,0.00003283586,0.0001123736],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06254663,"threshold_uncertainty_score":0.999948,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003075787147615569,"score_gpt":0.2616474623258166,"score_spread":0.258571675178201,"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."}}