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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-19T13:28:10Z | - |
| dc.date.available | 2024-10-17T22:35:46Z | - |
| dc.date.created | 2023-11-19T14:28:08.284+01:00 | - |
| dc.date.issued | 2023-11-19T14:28:08.284+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314221 | - |
| dc.description | TS'HOTf-enolOTf | - |
| dc.publisher | §Department of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK. | - |
| dc.publisher | ||School of Chemistry and Chemical Engineering, Queen’s University Belfast, Belfast BT71NN, United Kingdom. | - |
| dc.publisher | ¶Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland. | - |
| dc.publisher | School of Chemistry, Trinity College Dublin, College Green, Dublin 2, Dublin, Ireland. | - |
| dc.publisher | ‡Department of Chemistry, Stanford University, Stanford, California 94305, United States. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-314 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /TBHP/proton-shuttle-intra TSpHOTf-enolOTf | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-19T13:28:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | SDD 6-31G(D,P) 6-31+G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2353.59829367 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H25F3N2O6PdS | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | wacker-oxidation - DOI: 10.19061/iochem-bd-6-314 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314221
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