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| File | Retrieve |
|---|---|
| Goodvibes_393_1atm.dat | Download |
| Goodvibes_393_1atm_2.dat | Download |
| Goodvibes_593_1atm.dat | Download |
| zrcluster_4muOH_4O_4OH_scan.chk | Download |
| zrcluster_4muOH_4O_4OH_scan.gjf | Download |
| zrcluster_4muOH_4O_4OH_scan.log | Download |
| zrcluster_4muOH_4O_4OH_tsD_2.log | Download |
| zrcluster_4muOH_4O_4OH_tsD.gjf | Download |
| output.cml | Download |
Referenced by:
Manuscript title: Zr-Based MOF-545 Metal–Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation
Journal: ACS Appl. Mater. Interfaces
Metadata:
| Title: | Zr6cluster_4oh_ts |
| Authors: | Penas, Francesc |
| Keywords: | CO2 hydrogenation Carbon dioxide fixation Density functional calculations CO2 methanation CO2 reduction Metal-organic frameworks MOF-545 |
| Issue Date: | 6-Nov-2023 |
| Publisher: | Laboratoire de Chimie des Processus Biologiques (LCPB), UMR CNRS 8229, Collège de France, PSL Research University, CNRS Sorbonne Université, 75231, Paris, France |
| Description: | The transition state of the first dehydroxilation of the inorganic cluster of MOF-545 substituting the organic linkers by formate. Thermochemistry corrections done with GoodVibes. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/313100 |
| Appears in Collections: | Zr6-cluster - DOI: 10.19061/iochem-bd-6-302 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313100
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