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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 | 2023-11-15T11:39:47Z | - |
| dc.date.available | 2024-01-03T09:41:08Z | - |
| dc.date.created | 2023-11-15T12:39:45.276+01:00 | - |
| dc.date.issued | 2023-11-15T12:39:45.276+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314169 | - |
| dc.description | a transition state TS2-3: where hydrogen transfer from iPrO to activated-ML | - |
| 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_PBE-D3 TS2-3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-15T11:39:47Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBEPBE | 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 | -4540.25283724 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C44H48O34Zr6 | en |
| cml.calculationtype | Single point Minimum | 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/100/314169
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