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Name SN2_JCTC_2019
Extended ID SN2_JCTC_2019_UnkeMeuwly__DS_3tspv1150ejj_0
Description The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of machine learning models, in particular PhysNet, at describing chemical reactions, long-range interactions, and condensed phase systems. SN2 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 structurescalculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory using ORCA 4.0.1.
Authors Oliver T. Unke
Markus Meuwly
DOI 10.60732/31df6835

Cite as: Unke, O. T., and Meuwly, M. "SN2 JCTC 2019." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (16.64%)
H (49.31%)
I (8.51%)
F (8.51%)
Cl (8.51%)
Br (8.51%)
Number of Data Objects 394,684
Number of Configurations 394,684
Number of Atoms 2,194,246
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_3tspv1150ejj_0
Files colabfitspec.json

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