Dataset
BOTnetACAC_arXiv2022-H_transfer
Download Dataset XYZ file
| Name | BOTnetACAC_arXiv2022-H_transfer |
|---|---|
| Extended ID | BOTnetACAC_arXiv2022-H_transfer_BatatiaBatznerKovacsMusaelianSimmDrautzOrtnerKozinskyCsanyi__DS_fwxvcjshduj4_0 |
| Description | NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. |
| Authors |
Ilyes Batatia Simon Batzner Dávid Péter Kovács Albert Musaelian Gregor N. C. Simm Ralf Drautz Christoph Ortner Boris Kozinsky Gábor Csányi |
| Elements |
C (33.33%) H (53.33%) O (13.33%) |
| Number of Data Objects | 15 |
| Number of Configurations | 15 |
| Number of Atoms | 225 |
| Links |
https://doi.org/10.48550/arXiv.2205.06643 https://github.com/davkovacs/BOTNet-datasets |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | |
| ColabFit ID | DS_fwxvcjshduj4_0 |
| Files | colabfitspec.json |
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