{"id":"W2148409192","doi":"10.1002/jcc.20528","title":"Chemical bonding: From Lewis to atoms in molecules","year":2006,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":99,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Virial theorem; Electron density; Atoms in molecules; Chemical bond; Electron pair; Molecule; Quantum; Electron; Computational chemistry; Chemical physics; Chemistry; Topology (electrical circuits); Physics; Quantum mechanics; Mathematics; Combinatorics","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":[0.0001531725,0.0002006221,0.0003273647,0.0000580363,0.00003463643,0.0000678967,0.0004850648,0.0001785551,0.0007288166],"category_scores_gemma":[0.0002172131,0.000212188,0.0001598385,0.0002154921,0.00006224447,0.0000973814,0.0001079261,0.0005905144,0.00001607239],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003641891,"about_ca_system_score_gemma":0.0002798722,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003948911,"about_ca_topic_score_gemma":0.000001857658,"domain_scores_codex":[0.9978696,0.00001011076,0.0007390252,0.0002447446,0.0008203622,0.0003162252],"domain_scores_gemma":[0.998796,0.0002370403,0.0002817256,0.0001777629,0.0002837026,0.0002236981],"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":[0.00009783143,0.0002660597,0.006734795,0.00009010924,0.0000459313,0.0002735981,0.0000492501,0.01925999,0.9685418,0.00007493482,0.004069737,0.0004959822],"study_design_scores_gemma":[0.001194014,0.000008815943,0.0009988402,0.0001699868,0.00001617898,0.0002083751,0.00006658604,0.0009046006,0.9613382,0.0276131,0.007208308,0.0002729959],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9858551,0.000190712,0.0004708979,0.0009561014,0.00002988115,0.00002348641,0.0000419904,0.00002114188,0.01241071],"genre_scores_gemma":[0.9905633,0.000001918372,0.007237658,0.00006579575,0.000841408,0.00000383425,0.00009993972,0.00002748728,0.001158672],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02753816,"threshold_uncertainty_score":0.8652776,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01077845146921793,"score_gpt":0.2659355066985059,"score_spread":0.2551570552292879,"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."}}