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Name GFN-xTB_JCIM_2021
Extended ID GFN-xTB_JCIM_2021_KomissarovVerstraelen__DS_0x8ozlt9g3y5_0
Description 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Authors Leonid Komissarov
Toon Verstraelen
DOI 10.60732/029be1b1

Cite as: Komissarov, L., and Verstraelen, T. "GFN-xTB JCIM 2021." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (26.81%)
H (58.58%)
O (7.32%)
Si (4.32%)
N (2.26%)
F (0.23%)
Cl (0.23%)
S (0.19%)
P (0.05%)
Br (0.01%)
Number of Data Objects 157,367
Number of Configurations 157,367
Number of Atoms 4,022,149
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_0x8ozlt9g3y5_0
Files colabfitspec.json

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