{"id":"W2044157957","doi":"10.1002/jcc.20788","title":"Efficient bond function basis set for π‐π interaction energies","year":2007,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ministry of Education and Child Care","funders":"","keywords":"Basis set; Basis (linear algebra); Chemistry; Valence bond theory; Basis function; Bond order; Bond energy; Perturbation theory (quantum mechanics); Generalized valence bond; Bond length; Function (biology); Computational chemistry; Atomic physics; Physics; Quantum mechanics; Mathematics; Molecule; Density functional theory; Geometry; Molecular orbital","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":[0.0002364712,0.0001158929,0.0001415295,0.00008321842,0.0001002756,0.00003586376,0.00009684909,0.00008873143,0.0002745562],"category_scores_gemma":[0.0000958469,0.0001161097,0.0003091155,0.0001015709,0.00003343612,0.00006593973,0.00001472277,0.0002237866,0.000001265153],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00010586,"about_ca_system_score_gemma":0.00007106399,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001904225,"about_ca_topic_score_gemma":8.981835e-7,"domain_scores_codex":[0.9989672,0.000003863576,0.0004785467,0.0001176288,0.000288548,0.0001442467],"domain_scores_gemma":[0.9985734,0.0003246501,0.0004365887,0.00007701005,0.0005003907,0.00008800664],"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":[0.0007767775,0.0002043185,0.0001031675,0.0001445002,0.0002356616,0.00001633074,0.0001157124,0.394375,0.5977777,0.0000907725,0.002935703,0.003224382],"study_design_scores_gemma":[0.002149444,0.0001121617,0.0006750323,0.0002319788,0.000258659,0.001164981,0.002517646,0.006862473,0.8845866,0.005515714,0.09554753,0.0003777916],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9101439,0.0001211707,0.08480351,0.0001067751,0.000308743,0.00002438572,0.0000302056,0.00002045049,0.004440869],"genre_scores_gemma":[0.9962564,0.000002544404,0.002842936,0.00006546635,0.0005279671,0.000003046125,0.00007691754,0.00001418076,0.000210516],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3875126,"threshold_uncertainty_score":0.4734814,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01200520512698343,"score_gpt":0.2775756609485098,"score_spread":0.2655704558215264,"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."}}