Dataset

SN2_JCTC_2019


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Name SN2_JCTC_2019
Extended ID SN2_JCTC_2019__Unke-Meuwly__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
https://commons.datacite.org/doi.org/10.60732/31df6835
https://doi.datacite.org/dois/10.60732%2F31df6835
https://doi.org/10.60732/31df6835

Cite as: Unke, O. T., and Meuwly, M. "SN2 JCTC 2019." ColabFit, 2023. https://doi.org/10.60732/31df6835.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Br (8.51%)
C (16.64%)
Cl (8.51%)
F (8.51%)
H (49.31%)
I (8.51%)
Number of Configurations 394,684
Number of Atoms 2,194,246
Links https://doi.org/10.5281/zenodo.2605341
https://doi.org/10.1021/acs.jctc.9b00181
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_3tspv1150ejj_0
Files colabfitspec.json

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