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Manuscript title: Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazo-late Frameworks through Computational Design
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Le, Hiep | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-04-09T15:46:53Z | - |
| dc.date.available | 2026-02-03T16:52:35Z | - |
| dc.date.created | 2025-04-09T17:46:50.104099+02:00 | - |
| dc.date.issued | 2025-04-09T17:46:50.104099+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/438899 | - |
| dc.description | C-TS6 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazo-late Frameworks through Computational Design | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-521 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /selectivity_enhancement/ZIF-Vinyl C-TS6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-04-09T15:46:52Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 04 2022 11:20:24) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -2101.02880393 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C127H134N48O5Zn12 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | ZIFs - DOI: 10.19061/iochem-bd-6-521 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/438899
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