{"id":"W1977332449","doi":"10.1039/c2cp42221b","title":"Effects of electron configuration and coordination number on the vibrational circular dichroism spectra of metal complexes of trans-1,2-diaminocyclohexane","year":2012,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Western Canada Research Grid","keywords":"Chemistry; Vibrational circular dichroism; Ethylenediamine; Circular dichroism; Coordination number; Spectral line; Ligand (biochemistry); Metal; Chirality (physics); Crystallography; Transition metal; Stereochemistry; Coordination geometry; Coordination complex; Ion; Molecule; Inorganic chemistry; Physics; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006308789,0.0002319264,0.0004237783,0.000005078754,0.00003715635,0.000006958943,0.0001711013,0.0001049279,0.00008638307],"category_scores_gemma":[0.0000661183,0.0001943907,0.0002133285,0.000121689,0.0003594446,0.0001002223,0.00002894559,0.0002847389,0.000001279715],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003981572,"about_ca_system_score_gemma":0.00002823353,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008945697,"about_ca_topic_score_gemma":3.352087e-8,"domain_scores_codex":[0.9987378,0.00002879341,0.000320971,0.000230796,0.0004370995,0.0002445999],"domain_scores_gemma":[0.9989367,0.0003574974,0.0002785818,0.0002621616,0.00008223593,0.0000828612],"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":[0.00007254868,0.00100993,0.0001520482,0.001057819,0.0001262238,2.838854e-7,0.0002291406,0.000007326537,0.9829454,0.01429849,0.00002227005,0.0000784986],"study_design_scores_gemma":[0.0004876303,0.00002253362,0.0003175287,0.00005714479,0.0001525625,0.000002055461,0.00001395598,0.0002893751,0.9904588,0.008011588,0.00001766334,0.000169121],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9925516,0.00007256304,0.001033731,0.00008082576,0.00001007024,0.0001002856,0.00004126319,0.00001761571,0.006092086],"genre_scores_gemma":[0.9994025,0.000005894029,0.00007157205,0.00001728965,0.0003174054,0.00001883511,0.0001288073,0.00001995867,0.00001778964],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007513421,"threshold_uncertainty_score":0.7927023,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007653811222098261,"score_gpt":0.2412434460115032,"score_spread":0.2335896347894049,"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."}}