{"id":"W2042185156","doi":"10.1021/ct4005454","title":"Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States","year":2013,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Universiteit Gent; Natural Sciences and Engineering Research Council of Canada; Fonds Wetenschappelijk Onderzoek; Canada Research Chairs","keywords":"Degenerate energy levels; Polarizability; Ground state; Degeneracy (biology); Physics; Polarization (electrochemistry); Quantum mechanics; Molecule; Atomic physics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001461232,0.0003113609,0.0006708624,0.001032404,0.001253016,0.001720709,0.0009299061,0.001367012,0.001317852],"category_scores_gemma":[0.004458085,0.0005388319,0.0003568282,0.0004956902,0.004615972,0.003200631,0.001925844,0.001327768,0.0001670656],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006806053,"about_ca_system_score_gemma":0.0005635709,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006580515,"about_ca_topic_score_gemma":0.0004194977,"domain_scores_codex":[0.9992015,0.0002352789,0.00005107292,0.00007555411,0.0002700209,0.000166625],"domain_scores_gemma":[0.9983979,0.0005683576,0.0002134325,0.0003451978,0.0002211568,0.0002540723],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002417339,0.0001123621,0.00278445,0.00008342531,0.00002330353,0.0005368041,0.0005360697,0.0621667,0.03213843,0.8952792,0.0007247716,0.005372717],"study_design_scores_gemma":[0.00004812494,0.00006004745,0.001634063,0.00001966715,0.000007833632,0.0002812431,0.0002562991,0.2985418,0.005747669,0.6926795,0.0006724549,0.00005126103],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8919587,0.0002330736,0.09138937,0.0008828111,0.00007432066,0.00003698354,0.00007289582,0.0001755045,0.01517631],"genre_scores_gemma":[0.9945252,0.00005259394,0.004695072,0.0001088193,0.000009232351,0.00002820552,0.00002868729,0.00002702114,0.0005252184],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001720709,"threshold_uncertainty_score":0.007727861,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004020320625677759,"score_gpt":0.2215183775806856,"score_spread":0.2174980569550079,"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."}}