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Manuscript title: The Acetate Proton Shuttle between Mutually Trans Ligands
Journal: Organometallics
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fondevila, Adiran J. De Aguirre | - |
| dc.date.accessioned | 2018-07-16T21:43:32Z | - |
| dc.date.available | 2018-07-16T21:43:32Z | - |
| dc.date.created | 2018-07-16T23:43:31.136+02:00 | - |
| dc.date.issued | 2018-07-16T23:43:31.136+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/10026 | - |
| dc.description | TS-2m-I2xm | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: The Acetate Proton Shuttle between Mutually Trans Ligands DOI: 10.1021/acs.organomet.8b00417 Journal: Organometallics | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-89 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Ru-PMe-OAc-Cl TS-2m-I2xm | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-07-16T21:43:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | sdd | en |
| cml.basisset | 6-31+g* | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2207.92994501 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C23H31ClOP2Ru | 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: | The Acetate Proton Shuttle between Mutually Trans Ligands - DOI: 10.19061/iochem-bd-1-89 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/10026
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