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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 | 2025-05-20T18:37:37Z | - |
| dc.date.available | 2025-05-29T07:03:43Z | - |
| dc.date.created | 2025-05-20T20:36:34.248197+02:00 | |
| dc.date.issued | 2025-05-20T20:36:34.248197+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97679 | - |
| dc.description.abstract | orca | |
| 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 | E4_dplno | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 4.0.1.2 | |
| cml.program.other | RELEASE | |
| cml.method | DLPNO-CCSD(T) | |
| cml.basisset | def2-TZVP | |
| cml.basisset | AutoAux | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -3743.21782010 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C18H23BrAuP | |
| cml.calculationtype | Single point | |
| 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/100/97679
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