Dataset

GFN-xTB_JCIM_2021


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Species content of dataset


Name :
GFN-xTB_JCIM_2021
Authors :
Leonid Komissarov, Toon Verstraelen
Description :
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
DOI :
https://doi.org/10.60732/029be1b1 https://commons.datacite.org/doi.org/10.60732/029be1b1
Cite As :
Komissarov, L., and Verstraelen, T. "GFN-xTB JCIM 2021." ColabFit, 2023. https://doi.org/10.60732/029be1b1.
ColabFit ID :
DS_0x8ozlt9g3y5_0
Extended ID :
GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0
Date Added :
2023-01-30
License :
GPL-3.0
Downloads :
62
Num. Configurations :
157,348
Num. Atoms :
4,021,653
Calculated Property Types :
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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