Dataset Open Access

DFT-optimized Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2014

Dalar Nazarian; Jefferey S. Camp; Yongchul G. Chung; Randall Q. Snurr; David S. Sholl

There are two folders inside the zipped file:

- 838 structures (without DDEC partial atomic charges)

- 502 structures (with DDEC partial atomic charges)
 

 

If using the dataset, please cite: 10.1021/acs.chemmater.6b04226
Files (4.4 MB)
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CoRE-MOF-1.0-DFT-minimized.tar.gz
md5:a35f2f80b910fc12ffa238b8977cdc43
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  • https://pubs.acs.org/doi/10.1021/acs.chemmater.6b04226

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