Published November 11, 2019
| Version v3
Dataset
Open
SN2 Reactions (QCArchive View Formatted)
Description
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/.
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Additional details
References
- Unke, O. T. & Meuwly, M. PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. J. Chem. Theory Comput., 2019, 15, 3678-3693. https://doi.org/10.1021/acs.jctc.9b00181
- Unke, O. T. & Meuwly, M. SN2 Reactions. Zenodo, 2019 https://zenodo.org/record/2605341