ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles
Journal: Organometallics
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Arranz, Isabel | |
| dc.date.accessioned | 2025-05-20T18:37:40Z | - |
| dc.date.available | 2025-05-29T07:03:44Z | - |
| dc.date.created | 2025-05-20T20:36:33.894609+02:00 | |
| dc.date.issued | 2025-05-20T20:36:33.894609+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97685 | - |
| dc.description.abstract | renamed | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles DOI: 10.1021/acs.organomet.5c00081 Journal: Organometallics | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-382 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.organomet.5c00081 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | 2_bmk_gas | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | EM64L-G09RevD.01 | |
| cml.method | RBMK | |
| cml.basisset | GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -2921.0967808 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H9Br | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | AuOxAd - DOI: 10.19061/iochem-bd-1-382 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/97685
Item files in Browse 
HTML5 resume (see conditions inside)