UiO-66_DFs
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-305
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-305
This dataset derived results are published in:
Manuscript title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
View as
- ROOT
- Cluster_M06
- Cluster_M06-L
- Cluster_PBE-D2
- Cluster_PBE-D3
- Cluster_PBE-D3_(diffuse)
- Cluster_PBE0-D3
Discover
Basis
Stoichiometry
- 34 C41H42O33Zr6
- 18 C44H48O34Zr6
- 12 C43H46O33Zr6
- 8 C38H38O31Zr6
- 7 C3H8O
- 6 C3H6O
- 6 C40H38O32Zr6
- 6 C6H10O3
- 6 CH4O
- 5 C5H8O2
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Program name
- 112 Gaussian
Calculation type
Institution