{"paper":{"title":"Benchmark {\\em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\\to$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods","license":"","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Gl\\^enisson de Oliveira, Jan M.L. Martin, Srinivasan Parthiban","submitted_at":"2000-11-15T10:31:24Z","abstract_excerpt":"The energetics of the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\\longrightarrow$ CH$_3$Y + X$^-$ (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\\em ab initio} computational thermochemistry methods. Our computed benchmark data (including cases for which experimental data are unavailable altogether) are used to assess the quality of a number of semiempirical compound thermochemistry schemes such as G2 theory, G3 theory, and CBS-QB3, as well as a variety of density functional theory methods. Upon applying some modifications to the level of theory used for the re"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"physics/0011029","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}