{"id":"W2787085371","doi":"10.1039/c7cp07369k","title":"Unimolecular reaction energies for polycyclic aromatic hydrocarbon ions","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":77,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"European Research Council; Natural Sciences and Engineering Research Council of Canada","keywords":"Polycyclic aromatic hydrocarbon; Hydrocarbon; Ion; Computational chemistry; Chemistry; Aromatic hydrocarbon; Photochemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00003429586,0.0005241032,0.0005710316,0.00001166974,0.0002382933,0.00004248331,0.0003986016,0.00008585443,0.00001095634],"category_scores_gemma":[0.00004172227,0.0005307929,0.0004646729,0.0003459509,0.0005649038,0.0002129091,0.000189105,0.0003571714,0.00005488539],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001064758,"about_ca_system_score_gemma":0.00004639249,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001344234,"about_ca_topic_score_gemma":5.100835e-8,"domain_scores_codex":[0.9978522,0.00001321349,0.0003515969,0.0007339056,0.000340973,0.0007080988],"domain_scores_gemma":[0.9985641,0.0002661456,0.0002259183,0.0006295643,0.00008173127,0.0002325148],"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":[0.00004421048,0.00055777,0.00003221735,0.00004420777,0.000165419,2.98241e-7,0.0001535761,0.0000274992,0.9939204,0.00237804,0.0006071484,0.002069206],"study_design_scores_gemma":[0.0004691457,0.00002625926,0.00000382922,0.00002818678,0.00009920441,3.465431e-7,0.00007151646,0.00145148,0.6651751,0.331567,0.0007067411,0.0004011956],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9683569,0.00001955411,0.01078364,0.0001362663,0.00008385341,0.0002702984,0.00006112629,0.0002290338,0.02005932],"genre_scores_gemma":[0.9920194,0.000001007367,0.0008026851,0.00007133171,0.006265556,0.0002338604,0.0002928737,0.00009619766,0.0002171376],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3291889,"threshold_uncertainty_score":0.9997144,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009819127882330579,"score_gpt":0.2580663127970756,"score_spread":0.248247184914745,"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."}}