{"id":"W2072720266","doi":"10.1002/qua.21901","title":"Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?","year":2008,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":154,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Alfred P. Sloan Foundation","keywords":"Intramolecular force; Electronegativity; Mulliken population analysis; Intermolecular force; Computational chemistry; Chemistry; Atomic charge; Fukui function; Charge (physics); Population; Quantum chemical; Chemical physics; Quantum mechanics; Physics; Density functional theory; Molecule; Stereochemistry; 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":[],"consensus_categories":[],"category_scores_codex":[0.00008541571,0.000132467,0.0002499605,0.00003844624,0.0001024489,0.00003800853,0.0002194057,0.00003397141,0.0001810886],"category_scores_gemma":[0.00003358272,0.00008401487,0.0001680158,0.0001371631,0.0001784804,0.0001023769,0.00005679668,0.0002415123,0.00000111834],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004690386,"about_ca_system_score_gemma":0.00002433955,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000425256,"about_ca_topic_score_gemma":6.423424e-7,"domain_scores_codex":[0.9990003,0.00001227952,0.0003371564,0.0001366864,0.000392696,0.0001209046],"domain_scores_gemma":[0.9988702,0.0001080456,0.0005522225,0.00009666792,0.0003047542,0.00006808757],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003643151,0.0003193899,0.9420819,0.00001732604,0.005292313,0.00007633892,0.0002696216,0.0001396542,0.04608176,0.003995287,0.0008593535,0.000502764],"study_design_scores_gemma":[0.003558457,0.0001034582,0.142633,0.0003013188,0.001710569,0.0007515246,0.003308699,0.003749283,0.8267442,0.01283096,0.003494583,0.0008139527],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959072,0.0001808867,0.002277827,0.001071699,0.00006177187,0.00002921565,0.0000235044,0.000007145248,0.0004407837],"genre_scores_gemma":[0.9991789,0.00002000861,0.0001904706,0.00007832234,0.0004589673,0.000004025852,0.00002458629,0.000007230842,0.0000375038],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7994489,"threshold_uncertainty_score":0.3426027,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01356987658058782,"score_gpt":0.2592828836489032,"score_spread":0.2457130070683154,"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."}}