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Manuscript title: The Janus face of high trans-effect carbenes in olefin metathesis: Gateway to both productivity and decomposition.
Journal: Chem. Sci.
DOI: 10.1039/D2SC00855F
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Occhipinti, Giovanni | - |
| dc.contributor.author | Foscato, Marco | - |
| dc.contributor.author | Jensen, Vidar R. | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-10-15T07:13:38Z | - |
| dc.date.available | 2022-03-10T14:09:54Z | - |
| dc.date.created | 2021-10-15T09:13:36.549+02:00 | - |
| dc.date.issued | 2021-10-15T09:13:36.549+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199993 | - |
| dc.description | geometry optimization + frequencies | - |
| dc.publisher | University of Bergen | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: The Janus face of high trans-effect carbenes in olefin metathesis: Gateway to both productivity and decomposition. DOI: 10.1039/D2SC00855F Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-113 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D2SC00855F | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Olefin metathesis | - |
| dc.subject | Metathesis | - |
| dc.title | /GeomOpt_PBEPBE M19 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-10-15T07:13:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RHF | en |
| cml.method | RPBEPBE | en |
| cml.basisset | GENECP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1888.4294636 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H33Cl2NRu | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 6 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | beta_H_elimination_NHC_vs_CAAC - DOI: 10.19061/iochem-bd-6-113 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199993
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