{"id":"W1996073972","doi":"10.1021/ic801229c","title":"Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory","year":2008,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Dihedral angle; Density functional theory; Ethylenediamine; Oxalate; Ground state; Open shell; Circular dichroism; Crystallography; Chromium; Vibrational circular dichroism; Spectral line; Malonate; Sign (mathematics); Computational chemistry; Atomic physics; Inorganic chemistry; Molecule; Hydrogen bond; Quantum mechanics","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0005175374,0.0004599592,0.0006658101,0.00002959339,0.0003085984,0.00005225369,0.0009686236,0.0002928106,0.03221533],"category_scores_gemma":[0.0001671444,0.000447448,0.0002698439,0.0001817767,0.0006828392,0.0000732428,0.0004037735,0.0007110178,0.0001002009],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002813544,"about_ca_system_score_gemma":0.0004757316,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000409076,"about_ca_topic_score_gemma":0.000002046004,"domain_scores_codex":[0.9969234,0.0001330536,0.0006557846,0.0008613451,0.0009590479,0.000467327],"domain_scores_gemma":[0.9978995,0.000240523,0.0002638226,0.00121485,0.0001350252,0.0002462704],"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":[0.001110498,0.003003563,0.004150538,0.0001318404,0.0002118868,0.0002479914,0.0002045979,0.00005336443,0.9897593,0.0008218609,0.0002835773,0.00002104386],"study_design_scores_gemma":[0.004944324,0.00012315,0.003150679,0.00005975345,0.000139718,0.0001680248,0.0001658687,0.0005501317,0.9884939,0.001662306,0.00005912524,0.0004830781],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9718626,0.00005528062,0.0009032174,0.00006162225,0.00005857403,0.0002452008,0.00008433834,0.0001114243,0.02661778],"genre_scores_gemma":[0.9979991,0.000003396346,0.00005883423,0.0002090608,0.0002360162,0.00002890869,0.0001665431,0.00006110548,0.001237004],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03211513,"threshold_uncertainty_score":0.9997977,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0122639036739096,"score_gpt":0.2356604245476746,"score_spread":0.223396520873765,"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."}}