{"id":"W2091208014","doi":"10.1021/ct800503d","title":"A Combined Charge and Energy Decomposition Scheme for Bond Analysis","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1879,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Valence (chemistry); Chemical bond; Covalent bond; Generalized valence bond; Valence electron; Bond energy; Single bond; Main group element; Computational chemistry; Bond order; Molecule; Bond length; Quantum mechanics; Transition metal; Physics; Group (periodic table); Electron; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001118363,0.0009139547,0.0005880856,0.00143486,0.0008347048,0.001502929,0.002113044,0.0008694026,0.02070976],"category_scores_gemma":[0.001738306,0.0003012625,0.001301426,0.001504582,0.0009295634,0.00205786,0.00152091,0.001701278,0.005130013],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007468228,"about_ca_system_score_gemma":0.0007622888,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007143863,"about_ca_topic_score_gemma":0.0007989971,"domain_scores_codex":[0.9991282,0.0002490607,0.00007082811,0.0001292193,0.0003653602,0.00005730531],"domain_scores_gemma":[0.9992585,0.0001526255,0.00004636995,0.0002166734,0.0002836581,0.00004230149],"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":[0.00006876347,0.00007597469,0.0004503925,0.0003286474,0.00003919295,0.00009305205,0.000118605,0.05397392,0.007048783,0.6787997,0.008738223,0.2502647],"study_design_scores_gemma":[0.00002573577,0.0000496608,0.0002129771,0.00006112813,0.00001611108,0.0001234518,0.00003651287,0.549123,0.003265577,0.4105807,0.03647696,0.00002828001],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.002986105,0.0002901423,0.9893783,0.0001806682,0.0001427641,0.00009114595,0.0002747552,0.0002485707,0.006407478],"genre_scores_gemma":[0.0691108,0.0003403438,0.9196608,0.0001046308,0.0001427738,0.0004221305,0.0009506409,0.0003138405,0.008954041],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.02070976,"threshold_uncertainty_score":0.06928104,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005785259282040123,"score_gpt":0.2744004358615323,"score_spread":0.2686151765794922,"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."}}