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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kiriakidi, Sofia | |
| dc.date.accessioned | 2026-04-28T08:27:47Z | - |
| dc.date.available | 2026-04-28T08:27:41.15562Z | |
| dc.date.available | 2026-04-28T08:27:47Z | - |
| dc.date.created | 2026-04-28T08:27:41.15562Z | |
| dc.date.issued | 2026-04-28T08:27:41.15562Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/493222 | - |
| dc.description.abstract | SuppInfo structure | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | S-3aa | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | CPCM(acetonitrile) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 2 | |
| cml.energy.value | -5375.65537720049178 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C79H97Au2NO12P2S | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Data for Enantioselective Protodeauration in Gold Catalysis - DOI: 10.19061/iochem-bd-6-634 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/493222
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