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Manuscript title: Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed formation of cyclic carbonates from CO2 and epoxides
Journal: Catal. Sci. Technol.
DOI: 10.1039/c9cy01285k
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | González Fabra, Joan | - |
| dc.date.accessioned | 2019-01-30T14:22:34Z | - |
| dc.date.available | 2019-09-06T15:44:02Z | - |
| dc.date.created | 2019-01-30T15:22:32.394+01:00 | - |
| dc.date.issued | 2019-01-30T15:22:32.394+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/17985 | - |
| dc.description | TS2 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed formation of cyclic carbonates from CO2 and epoxides DOI: 10.1039/c9cy01285k Journal: Catal. Sci. Technol. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-110 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/c9cy01285k | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Gas_Opt/B3LYP/TS2 TS2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-01-30T14:22:34Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevA.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-311G** | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -1 | en |
| cml.energy.value | -1691.30756169 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C28H24AlCl6IN1O6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Evaluation of the Catalytic Activity - DOI: 10.19061/iochem-bd-1-110 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/17985
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