Dataset

BOTnet_ACAC_2022_H_transfer



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Name BOTnet_ACAC_2022_H_transfer
Extended ID BOTnet_ACAC_2022_H_transfer_BatatiaBatznerKovacsMusaelianSimmDrautzOrtnerKozinskyCsanyi__DS_ztlvjmuwskom_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_ztlvjmuwskom_0
Files colabfitspec.json

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