Dataset

GFN-xTB_JCIM_2021


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Name :
GFN-xTB_JCIM_2021
Extended ID :
GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0
ColabFit ID :
DS_0x8ozlt9g3y5_0
Files :
colabfitspec.json
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 https://commons.datacite.org/doi.org/10.60732/029be1b1 https://doi.datacite.org/dois/10.60732%2F029be1b1 https://doi.org/10.60732/029be1b1 Cite as: Komissarov, L., and Verstraelen, T. "GFN-xTB JCIM 2021." ColabFit, 2023. https://doi.org/10.60732/029be1b1.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
157,348
Num. Atoms :
4,021,653
Downloads :
61
Calculated Property Types :
cauchy_stress energy
Elements :
Br (0.01%) C (26.81%) Cl (0.23%) F (0.23%) H (58.58%) N (2.26%) O (7.32%) P (0.05%) S (0.19%) Si (4.32%)
Methods :
DFT-revPBE
Software :
ADF
Publication Link :
https://doi.org/10.1021/acs.jcim.1c01170
Data Source Link :
https://doi.org/10.24435/materialscloud:14-4m
Configuration Sets by Name :
Configuration Sets by ID :
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