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 | 2022-08-22T12:03:00Z | - |
dc.date.available | 2022-10-18T23:47:03Z | - |
dc.date.created | 2022-08-22T14:02:57.972+02:00 | - |
dc.date.issued | 2022-08-22T14:02:57.972+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217025 | - |
dc.description | Single point of oxidized 1 | - |
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 1+ | - |
dc.type | dataset | - |
dc.date.updated | 2022-08-22T12:02:59Z | - |
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 | 2 | en |
cml.spintype | Unrestricted | en |
cml.charge | 1 | en |
cml.energy.value | -1864.85455873 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C20H36ClN2OPRu | 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/100/217025