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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | |
| dc.date.accessioned | 2026-09-22T11:19:50Z | - |
| dc.date.available | 2026-10-26T09:07:10Z | - |
| dc.date.created | 2026-09-22T11:19:42.635456Z | |
| dc.date.issued | 2026-09-22T11:19:42.635456Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/504702 | - |
| dc.description.abstract | Transition state 8, hydride transfer, alternative proton topology | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /2_defect TS8-PT | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | EM64L-G16RevC.01 | |
| cml.method | m06l | |
| cml.basisset | DEF2TZVP DEF2SVP GEN | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -3909.09796739 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C30H37NO32Zr6 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | N-Alkylation_UiO-66 - DOI: 10.19061/iochem-bd-6-654 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/504702
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