ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2024-09-04T12:04:25Z | - |
| dc.date.available | 2025-03-26T10:46:34Z | - |
| dc.date.created | 2024-09-04T14:04:24.277857+02:00 | - |
| dc.date.issued | 2024-09-04T14:04:24.277857+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/93480 | - |
| dc.description | DFT optimization wB97XD/def2-TZVP/SDD for I2_0L | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles DOI: 10.1021/acscatal.5c00348 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-345 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.5c00348 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Rhodium | - |
| dc.subject | phosphine | - |
| dc.subject | Hydroformylation | - |
| dc.title | /0L I2_0L | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-09-04T12:04:25Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | SDD DEF2TZVP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -451.243273721 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C3HO3Rh | 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: | Hydroformylation CO/PMe3 - DOI: 10.19061/iochem-bd-1-345 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/93480
Item files in Browse 
HTML5 resume (see conditions inside)