{"id":"W1978683587","doi":"10.1021/jp9943631","title":"Properties of Atoms in Molecules:  Group Additivity","year":2000,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":131,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Delocalized electron; Transferability; Chemistry; Group (periodic table); Molecule; Electron; Additive function; Benzene; Computational chemistry; Crystallography; Density functional theory; Electron pair; Pyridine; Chemical physics; Atomic physics; Physics; Organic chemistry; Mathematics; Quantum mechanics","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":[0.00007658776,0.0001244658,0.000296192,0.000006281391,0.00003127713,0.000004450651,0.0002415494,0.00001494627,0.0001000409],"category_scores_gemma":[0.00000914075,0.00007775098,0.0001487932,0.0001226538,0.0002069778,0.0001034598,0.00004256815,0.000309001,0.000004367201],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002105877,"about_ca_system_score_gemma":0.00002005637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009624263,"about_ca_topic_score_gemma":1.050386e-7,"domain_scores_codex":[0.9992871,0.00002830326,0.0002577909,0.00007365301,0.0001963741,0.0001567733],"domain_scores_gemma":[0.9994677,0.00009122237,0.0001924579,0.0001460955,0.00006066941,0.00004187425],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001173169,0.0005858436,0.00006710601,0.00004478687,0.00007115301,0.00000114558,0.000520625,0.002052525,0.9930239,0.0001594474,0.00006629241,0.003289841],"study_design_scores_gemma":[0.0004234759,0.00004395295,0.0001301657,0.0001365282,0.00003759209,0.000001536075,0.0003410353,0.0002326288,0.9688832,0.02953289,0.0001304384,0.0001065313],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927585,0.00008224369,0.0001675724,0.000050591,0.000003892821,0.00003837555,0.00001072541,0.000003229849,0.006884866],"genre_scores_gemma":[0.9994799,0.000005459137,0.00002253958,0.00001001804,0.0003757715,0.000002845976,0.000001242795,0.000009963347,0.00009227988],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02937344,"threshold_uncertainty_score":0.3170593,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007579500287370901,"score_gpt":0.2214177621449988,"score_spread":0.2138382618576279,"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."}}