Atomic coordinates of the periodic crystalline ice grain model
Description
This dataset contains the atomic coordinates in the crystallographic interchange format (CIF) of the periodic model of a proton-ordered water icy grain surface as resulted from the geometry optimization at B3LYP-D3/A-VTZ * level with the CRYSTAL17 computer code. The crystallographic unit cell has the c-axis arbitrary defined to be 30 Å to simulate the void upper/lower the icy surface.
Resources
| Name |
Format |
Description |
Link |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-4603774 |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-4603774 |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-4603774 |
Tags
- b3lyp-d3
- crystal17
- crystalline-ice