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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rodríguez Sugranyes, Arnau | |
| dc.date.accessioned | 2025-11-28T12:28:54Z | - |
| dc.date.available | 2026-08-01T14:03:57Z | - |
| dc.date.created | 2025-11-28T13:28:31.239412+01:00 | |
| dc.date.issued | 2025-11-28T13:28:31.239412+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/108528 | - |
| dc.description.abstract | TS-ortho | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | DOI: 10.1002/ceur.70277 | * |
| dc.relation.uri | http://dx.doi.org/10.1002/ceur.70277 | * |
| 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.subject | Rhodium | |
| dc.title | TS-ortho | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | EM64L-G09RevD.01 | |
| cml.method | RwB97XD | |
| cml.basisset | DEF2TZVPP DEF2SVP GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -1743.94639623 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C33H36NO4Rh | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | peri-alkynylation | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/108528
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