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Name BOTnet_ACAC_2022_Dihedral_scan
Extended ID BOTnet_ACAC_2022_Dihedral_scan_BatatiaBatznerKovacsMusaelianSimmDrautzOrtnerKozinskyCsanyi__DS_0xfqsnoawhoo_0
Description Dihedral scan about one of the C-C bonds of the conjugated system. 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
DOI 10.60732/b03a4349

Cite as: Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. "BOTnet ACAC 2022 Dihedral scan." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (33.33%)
H (53.33%)
O (13.33%)
Number of Data Objects 45
Number of Configurations 45
Number of Atoms 675
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_0xfqsnoawhoo_0
Files colabfitspec.json

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