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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rocha Guimaraes, Ana Beatriz | |
| dc.date.accessioned | 2025-09-25T07:47:57Z | - |
| dc.date.available | 2025-09-25T09:47:21.37262+02:00 | |
| dc.date.available | 2025-09-25T07:47:57Z | - |
| dc.date.created | 2025-09-25T09:47:21.37262+02:00 | |
| dc.date.issued | 2025-09-25T09:47:21.37262+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/103268 | - |
| dc.description.abstract | TDDFT_1a | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-401 | - |
| 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 | /HFIP_mechanism TDDFT_1a | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | RPBEPBE | |
| cml.method | TD-FC | |
| cml.basisset | DEF2TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -556.5531622 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C11H13NO | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | HFIP-Promoted_Desaturation_of_Carbonyls - DOI: 10.19061/iochem-bd-1-401 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/103268
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