{"id":"W2333100238","doi":"10.1021/jp3036082","title":"Simultaneous Resonance Raman Optical Activity Involving Two Electronic States","year":2012,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Alexander von Humboldt-Stiftung","keywords":"Chemistry; Raman spectroscopy; Density functional theory; Excited state; Resonance (particle physics); Spectral line; Vibronic coupling; Excitation; Molecular electronic transition; Time-dependent density functional theory; Electronic structure; Raman optical activity; Atomic electron transition; Atomic physics; Molecular physics; Computational chemistry; Molecule; Optics; Physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003802675,0.0004350687,0.0003023496,0.0004644879,0.0003180332,0.0004055664,0.00053424,0.0003785807,0.001910269],"category_scores_gemma":[0.0008714532,0.0002469243,0.0002792525,0.0002121779,0.0006946361,0.0004309172,0.0005202811,0.000683387,0.0003138126],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002500475,"about_ca_system_score_gemma":0.0001325873,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002113873,"about_ca_topic_score_gemma":0.0003324353,"domain_scores_codex":[0.9995183,0.00008057875,0.00001491363,0.0001426381,0.0001729371,0.00007077722],"domain_scores_gemma":[0.9991415,0.0004926033,0.0001229903,0.00009971204,0.0001006546,0.00004257375],"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":[0.0001189518,0.00003807963,0.0009306716,0.0001815167,0.00002068573,0.0002032129,0.0001606417,0.0003386748,0.9841357,0.002323519,0.0001755784,0.01137275],"study_design_scores_gemma":[0.000007763434,0.0001453557,0.001609419,0.000008519701,0.00001498123,0.0003788735,0.00008328429,0.003204616,0.9928908,0.000549199,0.001089571,0.00001747166],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9661877,0.001085928,0.0219455,0.0001646898,0.00008472315,0.00003631495,0.00007779818,0.0002448102,0.01017244],"genre_scores_gemma":[0.99551,0.0001324229,0.003550604,0.00003368285,0.00001263912,0.00001217446,0.00002400208,0.00001068133,0.0007138001],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001910269,"threshold_uncertainty_score":0.006390512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006512958652761646,"score_gpt":0.2683924327395359,"score_spread":0.2618794740867743,"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."}}