ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Le, Hiep | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-15T11:35:07Z | - |
| dc.date.available | 2024-01-03T09:41:15Z | - |
| dc.date.created | 2023-11-15T12:35:04.571+01:00 | - |
| dc.date.issued | 2023-11-15T12:35:04.571+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314103 | - |
| dc.description | intermediate 9 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Cluster_PBE0-D3 I9 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-15T11:35:07Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | DEF2TZVP DEF2SVP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4425.85087275 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C43H46O33Zr6 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | UiO-66_DFs - DOI: 10.19061/iochem-bd-6-305 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314103
Item files in Browse 
HTML5 resume (see conditions inside)