{"id":"W2588716390","doi":"10.1139/cjc-2016-0518","title":"Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Excited state; Propene; Density functional theory; Atomic physics; Spectral line; Excitation; Spectroscopy; Coupled cluster; Core electron; Atom (system on chip); Molecule; Molecular physics; Cluster (spacecraft); Electron; Computational chemistry; Physics; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"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":[0.0004276459,0.0004105126,0.0003203933,0.0004578014,0.0004073069,0.0004993693,0.0006960177,0.0004467877,0.00130594],"category_scores_gemma":[0.001011573,0.0001832701,0.0002819123,0.0005597093,0.0001767345,0.0006835678,0.0002770017,0.000499551,0.0001625839],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004517563,"about_ca_system_score_gemma":0.0006013847,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002802627,"about_ca_topic_score_gemma":0.004016124,"domain_scores_codex":[0.9998673,0.0000317042,0.000005294989,0.00001409772,0.0000611991,0.00002048963],"domain_scores_gemma":[0.9997093,0.0001443348,0.00001455301,0.00003712675,0.000077241,0.00001741753],"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":[0.001016755,0.0004526526,0.009080946,0.0006906555,0.0001601975,0.0003195871,0.0002692744,0.7736279,0.1338826,0.01987766,0.001298667,0.05932317],"study_design_scores_gemma":[0.0000519622,0.0002036847,0.002615964,0.00002168759,0.00002063215,0.00004507112,0.0001107155,0.9365508,0.05721265,0.002196472,0.0009469675,0.00002326719],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9667783,0.0006053461,0.02471571,0.0001281798,0.00002355431,0.00002712179,0.0003710499,0.0002826079,0.0070681],"genre_scores_gemma":[0.9803411,0.0002461323,0.01817625,0.00002412061,0.0000020899,0.00003047056,0.0005088629,0.00006864616,0.0006023746],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002802627,"threshold_uncertainty_score":0.005572617,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03064334765521033,"score_gpt":0.2804519050445257,"score_spread":0.2498085573893153,"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."}}