DFT- and GFN1-xTB-optimized structures of 5 MOFs
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https://zenodo.org/record/14537702
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资源简介：
The archive contains structures in CIF format of 5 MOFs: 1) the original CoRE structures, 2) DFT(PBE+D3)-optimized structures, 3) GFN1-xTB-optimized structures.
The CSD reference codes for the structures are following:1) MOF-5(ZN) MIBQAR,2) IRMOF(II)-74(Mg) RAVVUH,3) ZIF-8(Zn) EWIDUK,4) MIL-53(Al) EHALOP (LP phase) and SABWAU (NP phase),5) MIL-53(Fe) SADMUH (LP phase) and SADMIV (NP phase).
创建时间：
2024-12-20
