Dataset

SN2_JCTC_2019




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Name :
SN2_JCTC_2019
ColabFit ID :
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.
Num. Configurations :
394,653
Num. Atoms :
2,194,070
Downloads :
49
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%)
Methods :
DFT-DSD-BLYP+D3(BJ)
Software :
ORCA 4.0.1
Configuration Sets by Name :
Configuration Sets by ID :

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