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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2024-01-29T08:42:51Z | - |
| dc.date.available | 2025-02-12T11:30:50Z | - |
| dc.date.created | 2024-01-29T09:42:50.006+01:00 | - |
| dc.date.issued | 2024-01-29T09:42:50.006+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/66216 | - |
| dc.description | PBE-D3/TZ2P/ZORA, Hf_Int5_2O | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-302 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | tantalum | - |
| dc.subject | zirconium | - |
| dc.subject | transition metal catalysis | - |
| dc.subject | Sulfoxidation | - |
| dc.subject | niobium | - |
| dc.subject | tungsten | - |
| dc.subject | titanium | - |
| dc.subject | hafnium | - |
| dc.subject | Transition metals | - |
| dc.subject | vanadium | - |
| dc.subject | molybdenum | - |
| dc.subject | DFT | - |
| dc.title | Hf_Int5_2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-29T08:42:51Z | - |
| cml.program.name | ADF | en |
| cml.program.version | en | |
| cml.method | PBE | en |
| cml.basisset | TZ2P | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.formula.generic | C29H37HfNO6S | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | d0 transition metal catalyzed sulfoxidation - DOI: 10.19061/iochem-bd-1-302 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/66216
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