{"id":"W1999787246","doi":"10.1002/jcc.20808","title":"An approximate diatomics in molecules formulation of generalized valence bond theory","year":2007,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Diatomic molecule; Generalized valence bond; Hamiltonian (control theory); Pairing; Quantum mechanics; Modern valence bond theory; Valence (chemistry); Physics; Density functional theory; Bond length; Chemistry; Molecule; Mathematics; Bond order; Mathematical optimization","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":[0.0002144725,0.00008365931,0.0001775119,0.00002675275,0.00002171858,0.000005678209,0.0001090837,0.00002228111,0.00001256531],"category_scores_gemma":[0.00001068402,0.0000800101,0.00007365533,0.00008821194,0.00003986558,0.0001480148,0.00001880503,0.0001271516,2.129721e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003387572,"about_ca_system_score_gemma":0.00004119489,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001011663,"about_ca_topic_score_gemma":4.547218e-8,"domain_scores_codex":[0.9991995,0.000007454775,0.0004198622,0.0000738608,0.0001928648,0.0001064505],"domain_scores_gemma":[0.9991237,0.000150179,0.0004194852,0.00005913152,0.0002018727,0.0000456574],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002124055,0.0003396937,0.01379033,0.00006373385,0.00007967294,0.000003486468,0.0003138104,0.6447255,0.3273273,0.009684009,0.00002321147,0.003436872],"study_design_scores_gemma":[0.0005247612,0.00001031363,0.001734527,0.00002586602,0.000009993834,0.000001957884,0.0001525706,0.001374858,0.3422438,0.6538451,0.000006495964,0.00006980805],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8226804,0.0000541525,0.1764718,0.000008087693,0.00001493259,0.00002253102,0.000009860325,0.000002376162,0.0007358963],"genre_scores_gemma":[0.9846626,0.000001558818,0.01512483,0.000009921893,0.0001612463,6.321843e-7,0.00002420239,0.00000802202,0.000006971386],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.644161,"threshold_uncertainty_score":0.3262717,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006774078410016069,"score_gpt":0.2709234181368116,"score_spread":0.2641493397267955,"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."}}