{"id":"W4399721570","doi":"10.1016/j.dib.2024.110652","title":"Density functional tight-binding derived data of gas capture in functionalized carbophenes","year":2024,"lang":"en","type":"article","venue":"Data in Brief","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Universidade Estadual Paulista; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fundação de Amparo à Pesquisa do Estado de São Paulo; National Aeronautics and Space Administration; National Science Foundation","keywords":"Density functional theory; Amide; Amine gas treating; Methane; Nitro; Cluster (spacecraft); Adsorption; Binding energy; Molecule; Chemistry; Computational chemistry; Materials science; Computer science; Physical chemistry; Physics; Atomic physics; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[],"consensus_categories":[],"category_scores_codex":[0.0001205491,0.0001318986,0.0002221711,0.00005393227,0.00003449901,0.00002114535,0.0004134109,0.00002961741,0.0002084029],"category_scores_gemma":[0.00002797447,0.0001275749,0.00002512682,0.0002662773,0.00007791716,0.0004531051,0.0009182083,0.0002228676,0.00001435228],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003553513,"about_ca_system_score_gemma":0.00006315018,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001149811,"about_ca_topic_score_gemma":0.0001586775,"domain_scores_codex":[0.9988909,0.00002145666,0.0002365067,0.0004990581,0.0001752118,0.0001769182],"domain_scores_gemma":[0.9989237,0.0001753522,0.00004761032,0.0007965085,0.00002849292,0.00002836576],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0005293363,0.001386173,0.4695672,0.0007935461,0.001443332,0.00009916193,0.00142619,0.00264361,0.272697,0.1134193,0.1001555,0.03583953],"study_design_scores_gemma":[0.008263936,0.00007682954,0.1739887,0.001948708,0.0005525471,0.00001364358,0.003389915,0.03090037,0.05533809,0.4761061,0.2462832,0.003137917],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9759857,0.001272072,0.01006022,0.0004082915,0.0006791772,0.0002450628,0.007272562,0.00005473703,0.004022187],"genre_scores_gemma":[0.9878173,0.000009168814,0.0007176308,0.00002116737,0.0002807208,0.000009908529,0.01102138,0.00001533467,0.0001073377],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3626868,"threshold_uncertainty_score":0.5202353,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04933513991926882,"score_gpt":0.2909116379065969,"score_spread":0.2415764979873281,"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."}}