Dataset

ComBat


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Name :
ComBat
Extended ID :
ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0
ColabFit ID :
DS_xs942mj0c3dx_0
Files :
colabfitspec.json
Description :
DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory.
Authors :
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput
DOI :
10.60732/682b12b1 https://commons.datacite.org/doi.org/10.60732/682b12b1 https://doi.datacite.org/dois/10.60732%2F682b12b1 https://doi.org/10.60732/682b12b1 Cite as: Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. "ComBat." ColabFit, 2023. https://doi.org/10.60732/682b12b1.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
174
Num. Atoms :
4,719
Downloads :
17
Calculated Property Types :
cauchy_stress energy
Elements :
C (20.77%) F (14.81%) H (34.71%) Li (3.69%) N (1.95%) O (10.74%) P (0.19%) S (13.07%) Si (0.06%)
Methods :
DFT-B3LYP
Software :
Gaussian 16
Publication Link :
https://doi.org/10.1038/s41598-022-20009-w
Data Source Link :
https://github.com/rashatwi/combat/
Configuration Sets by Name :
Configuration Sets by ID :
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