{"id":"W4231464368","doi":"10.26434/chemrxiv.12728384.v1","title":"Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Rheinische Friedrich-Wilhelms-Universität Bonn; Compute Canada; York University; Iowa State University","keywords":"Chromophore; Excited state; Singlet fission; Chemistry; Singlet state; Atomic orbital; HOMO/LUMO; Molecular orbital; Density functional theory; Electronic structure; Atomic physics; Photochemistry; Molecular physics; Computational chemistry; Physics; Electron; Quantum mechanics; Molecule; 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":[0.00004287641,0.0005336547,0.0006569793,0.0000279461,0.0002789811,0.00009322862,0.0002098164,0.0001176039,0.00001503374],"category_scores_gemma":[0.000024916,0.0004355116,0.0001480798,0.00005933049,0.0002587401,0.00008645083,0.0008392292,0.0004634116,5.813505e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004383106,"about_ca_system_score_gemma":0.00007731637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002079748,"about_ca_topic_score_gemma":0.000001273148,"domain_scores_codex":[0.9982834,0.00001653274,0.0002752749,0.000822605,0.0001106859,0.0004914956],"domain_scores_gemma":[0.9990577,0.0002145131,0.0002258388,0.0003015205,0.00006851547,0.0001319129],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00025985,0.0002209216,0.01128527,0.002199282,0.001470555,0.000002745474,0.004193929,0.0002745528,0.862872,0.0338627,0.001542998,0.08181521],"study_design_scores_gemma":[0.0004313449,0.00003887984,0.0005400337,0.0001502066,0.00008709121,2.979056e-7,0.0003080094,0.0002897192,0.3789861,0.6180541,0.0006722223,0.0004420195],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892064,0.004545977,0.004236707,0.0006953264,0.0001526129,0.0005907061,0.00008705908,0.00008076701,0.0004044656],"genre_scores_gemma":[0.9973348,0.0005345778,0.0008478726,0.00003898465,0.0007740847,0.0001445001,0.0002287832,0.00007475763,0.00002160585],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5841914,"threshold_uncertainty_score":0.9998097,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0148678039927014,"score_gpt":0.2647656040660184,"score_spread":0.249897800073317,"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."}}