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Manuscript title: Origins of High Kinetic (E)-Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Cooksy, Andrew | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-05T19:04:50Z | - |
| dc.date.available | 2023-12-05T19:04:50Z | - |
| dc.date.created | 2023-12-05T20:04:48.506+01:00 | - |
| dc.date.issued | 2023-12-05T20:04:48.506+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314738 | - |
| dc.description | endoE_04b-05_TS B3LYP/cc-PVDZ opt + freq, MN15/cc-pVTZ/COSMO | - |
| dc.publisher | San Diego State University | - |
| dc.relation | Original title: Origins of High Kinetic (E)-Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach DOI: 10.1021/acscatal.0c03497 Journal: ACS Catal. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-319 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.0c03497 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | endoE_04b-05_TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-05T19:04:50Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | GENECP | en |
| cml.spintype | Restricted | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Grotjahn_zipper_butene_rxn - DOI: 10.19061/iochem-bd-6-319 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314738
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