Atomic coordinates of the structures of iCOMs adsorbed at the surface of a crystalline ice model
Description
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.
Resources
| Name |
Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-4603782 |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-4603782 |
Tags
- modeling
- b3lyp-d3
- crystalline-ice
- adsorption