Dataset Open Access
SN2 reactions
Unke, Oliver Thorsten;
Meuwly, Markus
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
code [5,6].
For more details, see https://arxiv.org/abs/1902.08408.
[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).
[2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).
[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).
[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).
[5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).
[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).
| Name | Size | |
|---|---|---|
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read_data.py
md5:19b34f0211b0ce4d08b52317101c1fc1 |
747 Bytes | Download |
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README.txt
md5:c2218cc3177280d4e2d264d9c875fba7 |
3.1 kB | Download |
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sn2_reactions.npz
md5:bc0f4c8a9736f6df30ae3d9214f05225 |
119.3 MB | Download |
| All versions | This version | |
|---|---|---|
| Views | 1,454 | 1,454 |
| Downloads | 1,413 | 1,413 |
| Data volume | 90.0 GB | 90.0 GB |
| Unique views | 1,286 | 1,286 |
| Unique downloads | 728 | 728 |
- Publication date:
- March 25, 2019
- DOI:
-
- Keyword(s):
- SN2 reactions quantum chemistry density functional theory DFT
- Related identifiers:
- Documented by
- License (for files):
- Creative Commons Attribution 4.0 International