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Name GFN-xTB_jcim_2021
Extended ID GFN-xTB_jcim_2021_KomissarovVerstraelen__DS_of9zwkoyy3rv_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
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 157,365
Number of Atoms 4,022,091
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_of9zwkoyy3rv_0
Files colabfitspec.json

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