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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | |
| dc.date.accessioned | 2026-01-17T09:32:10Z | - |
| dc.date.available | 2026-01-17T10:31:58.246311+01:00 | |
| dc.date.available | 2026-01-17T09:32:10Z | - |
| dc.date.created | 2026-01-17T10:31:58.246311+01:00 | |
| dc.date.issued | 2026-01-17T10:31:58.246311+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/113286 | - |
| dc.description.abstract | TSE3diso | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Mesoionic compounds (new) | |
| dc.subject | Gold | |
| dc.subject | 1,3-Dipolar cycloaddition | |
| dc.title | TSE3diso | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | EM64L-G09RevD.01 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-31G* SDD GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 1 | |
| cml.energy.value | -1074.10066892 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H18AuNO2P | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Gold_Allenes_Mesoionic - DOI: 10.19061/iochem-bd-1-335 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/113286
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