{"id":"W4206129734","doi":"10.1021/acs.jpca.1c07128","title":"Molecular Bonding in an Orbital-Free-Related Density Functional Theory","year":2022,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Homonuclear molecule; Density functional theory; Molecular orbital theory; Diatomic molecule; Pauli exclusion principle; Chemistry; Molecular orbital; Orbital-free density functional theory; Atomic physics; Quantum mechanics; Atomic orbital; Molecule; Physics; Molecular physics; Electron; Time-dependent density functional theory","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":[],"consensus_categories":[],"category_scores_codex":[0.0006077166,0.0001372862,0.0002191109,0.00002534553,0.0001410182,0.00001966611,0.000472414,0.00002110424,0.000557003],"category_scores_gemma":[0.00002037214,0.0001099895,0.0001754757,0.0001973374,0.00008112533,0.0001380653,0.0002291548,0.0008895922,0.000005116136],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001027165,"about_ca_system_score_gemma":0.00009811165,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001811283,"about_ca_topic_score_gemma":2.654733e-7,"domain_scores_codex":[0.9987954,0.000205488,0.0002995988,0.0001163856,0.0003848832,0.0001982195],"domain_scores_gemma":[0.9992006,0.000170591,0.0001945413,0.000281406,0.00006741803,0.00008548347],"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":[0.0002827012,0.0006930986,0.001567608,0.00001120981,0.0001240965,0.000051814,0.0008428335,0.02760166,0.9077191,0.0606515,0.0001736295,0.0002807251],"study_design_scores_gemma":[0.003802538,0.0004573916,0.004929313,0.00006392412,0.0003891401,0.000345433,0.005360607,0.1391393,0.3064199,0.5381055,0.0002230783,0.0007639346],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973086,0.00003858321,0.001019035,0.0001795975,0.00004332003,0.00004535772,0.00001562896,0.000008106558,0.001341732],"genre_scores_gemma":[0.9994671,1.402585e-7,0.00001442939,0.00003127636,0.0002524625,0.00000343641,0.00001518685,0.00001895846,0.0001970024],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6012993,"threshold_uncertainty_score":0.6098792,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005782898758611687,"score_gpt":0.2188851152790495,"score_spread":0.2131022165204378,"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."}}