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Referenced by:
Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
Journal: Org. Lett.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pérez-Soto, Raúl | - |
| dc.date.accessioned | 2020-02-24T17:05:07Z | - |
| dc.date.available | 2020-02-24T17:05:07Z | - |
| dc.date.created | 2020-02-24T18:05:06.157+01:00 | - |
| dc.date.issued | 2020-02-24T18:05:06.157+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/23394 | - |
| dc.description | TS | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction DOI: 10.1021/acs.orglett.0c00367 Journal: Org. Lett. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-154 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.orglett.0c00367 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Imine Condensation | - |
| dc.title | /PaperStructures/TS TS1W | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-02-24T17:05:07Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -636.091079011 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H19NO2 | 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 Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction - DOI: 10.19061/iochem-bd-1-154 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/23394
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