{"id":"W2155497614","doi":"10.1139/v09-090","title":"Comprehensive study of some well-known molecular numerical integration methods","year":2009,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Benchmark (surveying); Grid; Moment (physics); Dipole; Chemistry; Electron; Set (abstract data type); Work (physics); Coulomb; Computational physics; Statistical physics; Computational science; Physics; Quantum mechanics; Computer science; Mathematics; Geometry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.002468258,0.0006408579,0.001044265,0.00124395,0.0008669342,0.00108827,0.001607105,0.0009055854,0.002107827],"category_scores_gemma":[0.005881604,0.0002903764,0.0006937764,0.00199713,0.0006235541,0.001368942,0.0008946881,0.0007928296,0.0005114317],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007667917,"about_ca_system_score_gemma":0.001105184,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002977704,"about_ca_topic_score_gemma":0.00297737,"domain_scores_codex":[0.9990863,0.0002886711,0.0000610112,0.00007644932,0.0004422023,0.0000453922],"domain_scores_gemma":[0.9973261,0.001588702,0.0001484143,0.000287819,0.0005810744,0.00006796673],"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":[0.0001399536,0.000270988,0.005450451,0.001655525,0.000226327,0.0002457696,0.0003535516,0.6671113,0.009162918,0.1635547,0.004124384,0.1477041],"study_design_scores_gemma":[0.000022616,0.00005004485,0.001059592,0.00006779376,0.00002311561,0.00006342245,0.0000390876,0.9782977,0.004006493,0.01108484,0.005266278,0.00001911803],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1433561,0.01966948,0.7992663,0.0008454409,0.0002759108,0.0002371311,0.0006771646,0.001798405,0.03387398],"genre_scores_gemma":[0.4264363,0.007825156,0.5598354,0.0001947301,0.0001275852,0.0002573175,0.0006802307,0.0005736836,0.004069631],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002977704,"threshold_uncertainty_score":0.01305354,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01101594479946703,"score_gpt":0.2927239394900535,"score_spread":0.2817079946905865,"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."}}