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Name ComBat
Extended ID ComBat_AtwiBlissMakeevRajput__DS_xs942mj0c3dx_0
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

Cite as: Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. "ComBat." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (21.85%)
F (14.29%)
H (37.37%)
Li (3.07%)
N (1.78%)
O (10.31%)
S (11.04%)
P (0.21%)
Si (0.07%)
Number of Data Objects 230
Number of Configurations 230
Number of Atoms 5,662
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_xs942mj0c3dx_0
Files colabfitspec.json

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