ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
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 | 2022-08-22T12:04:35Z | - |
| dc.date.available | 2022-10-18T23:47:01Z | - |
| dc.date.created | 2022-08-22T14:04:31.456+02:00 | - |
| dc.date.issued | 2022-08-22T14:04:31.456+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217048 | - |
| dc.description | Oxidized complex 4 | - |
| 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 | /Gaussian 5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-22T12:04:34Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UM06L | en |
| cml.basisset | DEF2SVP DEF2SVP/W06 | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -1404.47336424 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H37N2OPRu | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | 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/100/217048
Item files in Browse 
HTML5 resume (see conditions inside)