Dataset Open Access
This dataset probes chemical reactions of methyl halides with halide anions, i.e.
X- + CH3Y -> CH3X + Y-, and contains structures for all possible combinations of
X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller
molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or
CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total,
the dataset provides reference energies, forces, and dipole moments for 452709 structures
calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1
For more details, see https://arxiv.org/abs/1902.08408.
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