Atomic coordinates of the structures of iCOMs adsorbed at the surface of a crystalline ice model
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资源简介：
This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the B3LYP-D3/A-VTZ* optimized structures of iCOMs adsorbed at the surface of a periodic model of proton-ordered crystalline water icy grain using the CRYSTAL17 computer code. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, etc.
创建时间：
2021-03-15
