{"id":"W2028603044","doi":"10.1063/1.1477925","title":"Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":195,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences; University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Computation; Hybrid functional; Work (physics); Optical rotation; Set (abstract data type); Basis (linear algebra); Molecule; Quality (philosophy); Computational chemistry; Standard deviation; Rotation (mathematics); Optical density; Statistical physics; Algorithm; Mathematics; Materials science; Physics; Computer science; Chemistry; Thermodynamics; Optics; Quantum mechanics; Geometry; Statistics","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":[0.0005126665,0.0005418308,0.0003712787,0.000873158,0.0003435508,0.0003710206,0.0007063473,0.0005021309,0.004216403],"category_scores_gemma":[0.001132525,0.0002182849,0.0005312514,0.0007500581,0.0004033541,0.0005856878,0.0003005759,0.0006399043,0.0007363075],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004949251,"about_ca_system_score_gemma":0.0005927114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001257111,"about_ca_topic_score_gemma":0.001261295,"domain_scores_codex":[0.9998215,0.00004712797,0.000007950206,0.00001018095,0.00009431021,0.00001891186],"domain_scores_gemma":[0.9996861,0.0001676351,0.00002461951,0.00003344877,0.00007525995,0.00001279581],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002466906,0.0001635449,0.001539232,0.00189377,0.00009784377,0.0004415643,0.0002726036,0.6907075,0.1200697,0.09590025,0.004625556,0.08404177],"study_design_scores_gemma":[0.00003834462,0.0000807623,0.0008192435,0.00004703829,0.00001726855,0.00008439185,0.00003903704,0.9593452,0.02373022,0.01219422,0.003566749,0.00003742859],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3795341,0.003449828,0.5489078,0.0008088339,0.0002083012,0.0003802265,0.002152142,0.002187556,0.06237131],"genre_scores_gemma":[0.859455,0.00166906,0.1324547,0.0001156395,0.00004111595,0.0003923639,0.001463956,0.000366639,0.004041434],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004216403,"threshold_uncertainty_score":0.01410526,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01632086340680022,"score_gpt":0.2055530374837527,"score_spread":0.1892321740769525,"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."}}