{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003887535,0.001551376,0.002590433,0.002426825,0.001629608,0.001537596,0.004529113,0.001883,0.01010511],"category_scores_gemma":[0.004377224,0.00063627,0.001413114,0.004378994,0.0004862248,0.001376968,0.001539799,0.002747735,0.004556425],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001141161,"about_ca_system_score_gemma":0.00288697,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003168877,"about_ca_topic_score_gemma":0.004872494,"domain_scores_codex":[0.9975223,0.001139725,0.00006876567,0.00005749303,0.001037438,0.0001743059],"domain_scores_gemma":[0.9978823,0.0008290689,0.00005360148,0.0004926083,0.0006750711,0.00006722863],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003550386,0.0003940228,0.001258562,0.001164981,0.0002200702,0.0003449626,0.000155751,0.6008507,0.005549638,0.2335108,0.01607651,0.1401191],"study_design_scores_gemma":[0.0001116345,0.00007540223,0.0005164922,0.00008519016,0.00002626239,0.00006839976,0.00005048491,0.9696882,0.002244694,0.02100741,0.006086378,0.00003945825],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0699981,0.002413894,0.8801339,0.0004951368,0.0002705383,0.0009478978,0.004690158,0.001798401,0.03925207],"genre_scores_gemma":[0.3375615,0.002109532,0.6348063,0.0003421868,0.00009902779,0.006146132,0.006022041,0.001750236,0.011163],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01010511,"threshold_uncertainty_score":0.03380495,"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."}}