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Referenced by:
Manuscript title: Electrification of a Milstein-type Catalyst for Alcohol Reformation
Journal: Chem. Sci.
DOI: 10.1039/D2SC04533H
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | von Wolff, Niklas | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-22T12:02:51Z | - |
| dc.date.available | 2022-10-18T23:47:03Z | - |
| dc.date.created | 2022-08-22T14:02:48.828+02:00 | - |
| dc.date.issued | 2022-08-22T14:02:48.828+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217022 | - |
| dc.description | Single point of complex 3 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Electrification of a Milstein-type Catalyst for Alcohol Reformation DOI: 10.1039/D2SC04533H Journal: Chem. Sci. | * |
| dc.relation.uri | http://dx.doi.org/10.1039/D2SC04533H | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Orca 3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-22T12:02:51Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | RKS | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | def2-tzvpp/c | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1559.21975840 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C22H41N2O2PRu | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Electrification_of_a_Milstein-type_Catalyst - DOI: 10.19061/iochem-bd-6-117 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/217022
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