SN2 Reactions (QCArchive View Formatted)
The MolSSI QCArchive Team · Zenodo (CERN European Organization for Nuclear Research) · 2019
Data curated by the QCArchive team, originally sourced from quantum-machine.org. SN2 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/.