{"id":"W2155591085","doi":"10.1039/c3dt50459j","title":"A comparative vibrational CD study of homo- and heteroleptic complexes of the type [Cu(trans-1,2-diaminocyclohexane)<sub>2</sub>L](ClO<sub>4</sub>)<sub>2</sub>","year":2013,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta; Western Canada Research Grid; Alexander von Humboldt-Stiftung","keywords":"Vibrational circular dichroism; Chemistry; Density functional theory; Ligand (biochemistry); Octahedron; Cyclohexane; Metal; Crystallography; Spectral line; Spectroscopy; Transition metal; Computational chemistry; Stereochemistry; Circular dichroism; Physics; Crystal structure","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":[0.0001193347,0.0002395502,0.0002577286,0.0003022141,0.0002834331,0.0002533884,0.0004478013,0.0003268777,0.002623286],"category_scores_gemma":[0.0003637648,0.0001555733,0.00008195847,0.0003274572,0.0003165582,0.0001683846,0.0002076404,0.0003344622,0.000173948],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000224777,"about_ca_system_score_gemma":0.00008376056,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004672091,"about_ca_topic_score_gemma":0.0004814276,"domain_scores_codex":[0.9998494,0.00002600042,0.000004946835,0.000041713,0.00005202061,0.00002590029],"domain_scores_gemma":[0.9998314,0.00006204282,0.00003690872,0.00001429937,0.00003415811,0.00002106308],"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":[0.0003912245,0.0000521114,0.001357615,0.0003421151,0.00002758825,0.00009139889,0.0002033401,0.0006828365,0.9892405,0.0006344876,0.0004602437,0.006516546],"study_design_scores_gemma":[0.00002988383,0.0005850733,0.01991078,0.0000386659,0.00003933223,0.0006935649,0.0004539645,0.01336928,0.9583972,0.0003436275,0.006105383,0.00003328803],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9937302,0.001301987,0.001467257,0.00005938311,0.00002268632,0.00001058162,0.000145745,0.00006290898,0.003199277],"genre_scores_gemma":[0.9977301,0.0003824522,0.0007969665,0.00003762154,0.000005422957,0.00001207517,0.0001840838,0.00001039568,0.000840881],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002623286,"threshold_uncertainty_score":0.008775771,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01703458993211729,"score_gpt":0.2497743138586306,"score_spread":0.2327397239265133,"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."}}