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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | - |
| dc.date.accessioned | 2024-07-29T11:43:52Z | - |
| dc.date.available | 2025-01-24T16:01:10Z | - |
| dc.date.created | 2024-07-29T13:43:51.249263+02:00 | - |
| dc.date.issued | 2024-07-29T13:43:51.249263+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/87733 | - |
| dc.description | TS2_SM5 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Regioselectivity | - |
| dc.subject | Allenes | - |
| dc.subject | 1,3-Dipolar cycloaddition | - |
| dc.subject | Gold catalysis | - |
| dc.title | TS2_SM5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-29T11:43:52Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D) SDD GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1254.18498604 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H25AuP | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/87733
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