SN2 Reactions (QCArchive View Formatted)

Data curated by the QCArchive team, originally sourced from quantum-machine.org. S_N2 reactions of methyl halides with halide anions for the halides F, Cl, Br, and I. Structures are generated by high-temperature molecular dynamics evaluated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory, and include molecules of the following types: CH₃X, CH₃X + Y^-, HX, CHX, CH₂X^-, H₂, CH₂, CH₃⁺, and XY where X and Y are halides. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.