{"id":"W2225584026","doi":"10.1063/1.4938561","title":"Substituent effects on dynamics at conical intersections: Allene and methyl allenes","year":2016,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Conical intersection; Allene; Excited state; Chemistry; Ab initio; Relaxation (psychology); Ground state; Time-dependent density functional theory; Molecular physics; Electronic structure; Computational chemistry; Atomic physics; Density functional theory; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001674746,0.0002184482,0.0001728258,0.0001426333,0.0002813806,0.0002620196,0.0004120083,0.0002455347,0.001493169],"category_scores_gemma":[0.0003916594,0.0001473247,0.0001656383,0.0001556693,0.0004200255,0.0005483088,0.000251702,0.0004737689,0.0001112681],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003244399,"about_ca_system_score_gemma":0.0001680458,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001018397,"about_ca_topic_score_gemma":0.001089664,"domain_scores_codex":[0.9999363,0.000009490685,0.000001908815,0.00001433285,0.00002200653,0.00001589648],"domain_scores_gemma":[0.9998337,0.00008478221,0.00003157833,0.00001998512,0.00001741202,0.00001252781],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004095839,0.0001972368,0.004880613,0.0001752538,0.00004168506,0.000408191,0.0006018608,0.09945156,0.8688726,0.01568606,0.0001657776,0.009109658],"study_design_scores_gemma":[0.00006385759,0.0009927894,0.00637503,0.00001567087,0.00002913913,0.0001656226,0.0003195746,0.396772,0.5904827,0.003111433,0.00159681,0.00007526244],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9976819,0.00007117466,0.001544134,0.00002013999,0.000002268212,0.000003061839,0.00001868511,0.00001584401,0.0006428026],"genre_scores_gemma":[0.998983,0.00006665089,0.0007636262,0.000004654702,0.000001021413,0.000004204691,0.00003013534,0.000004728313,0.0001419915],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001493169,"threshold_uncertainty_score":0.004995108,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009219873771734803,"score_gpt":0.2500010563292493,"score_spread":0.2407811825575145,"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."}}