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 |
| 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. |
| 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%) |
| Number of Configurations | 157,348 |
| Number of Atoms | 4,021,653 |
| 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 | |
| ColabFit ID | DS_0x8ozlt9g3y5_0 |
| Downloads | 40 |
| Files | colabfitspec.json |
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