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 | 2022-08-22T12:03:26Z | - |
dc.date.available | 2022-10-18T23:47:03Z | - |
dc.date.created | 2022-08-22T14:03:23.282+02:00 | - |
dc.date.issued | 2022-08-22T14:03:23.282+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/217032 | - |
dc.description | Transition state 3A | - |
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 TS3A | - |
dc.type | dataset | - |
dc.date.updated | 2022-08-22T12:03:26Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | AM64L-G16RevC.01 | en |
cml.method | RM06L | en |
cml.basisset | DEF2SVP DEF2SVP/W06 | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1559.51332558 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C22H43N2O2PRu | en |
cml.calculationtype | Geometry optimization TS | 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/100/217032