{"id":"W2071216610","doi":"10.1140/epjb/e2012-30206-0","title":"Quantitative molecular orbital energies within a G0W0 approximation","year":2012,"lang":"en","type":"article","venue":"The European Physical Journal B","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":61,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada; Basic Energy Sciences; National Energy Research Scientific Computing Center; U.S. Department of Energy; Office of Science; National Science Foundation","keywords":"Cutoff; Ionization energy; Kinetic energy; Dielectric; HOMO/LUMO; Ionization; Atomic physics; Wave function; Benzene; Thiophene; Physics; Electron affinity (data page); Chemistry; Molecule; Computational physics; Ion; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002762285,0.0001872223,0.0001902053,0.00001779125,0.0002742493,0.00006274889,0.0002642853,0.000006416068,0.000007767405],"category_scores_gemma":[0.00002244979,0.0001170334,0.0001694698,0.0001362413,0.0001586921,0.0003864405,0.0001554003,0.0004271288,0.0001990283],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002181568,"about_ca_system_score_gemma":0.000009263303,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002439362,"about_ca_topic_score_gemma":1.328875e-8,"domain_scores_codex":[0.9988329,0.0002520295,0.0002193704,0.0001188236,0.0002473269,0.000329595],"domain_scores_gemma":[0.9992738,0.0001183916,0.0002285056,0.0001826295,0.00007982545,0.0001168336],"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":[0.00007170998,0.0007711901,0.0003423019,0.00001163674,0.0005056568,0.00001148476,0.01168593,0.007113907,0.4816036,0.4807314,0.001967136,0.01518408],"study_design_scores_gemma":[0.0007047866,0.0001388441,0.0005436394,0.00005939204,0.0001638133,0.00001957083,0.003790735,0.0004456611,0.172215,0.8208376,0.0005219788,0.0005590429],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8438138,0.0001150372,0.01375555,0.0001507639,0.0001554389,0.00007486274,0.000006591937,0.00003287227,0.141895],"genre_scores_gemma":[0.9958743,9.729706e-7,0.001456871,0.00004164331,0.002470262,0.000003937434,0.000005323112,0.00003995001,0.0001067489],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3401062,"threshold_uncertainty_score":0.4772482,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0160315224733098,"score_gpt":0.2687120026200218,"score_spread":0.252680480146712,"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."}}