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Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2021-02-18T13:32:08Z | - |
| dc.date.available | 2021-06-03T08:31:09Z | - |
| dc.date.created | 2021-02-18T14:32:07.364+01:00 | - |
| dc.date.issued | 2021-02-18T14:32:07.364+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/28114 | - |
| dc.description | Carbonate, Tetrahydrofuran, DLPNO/CCSD(T)/def2-TZVP | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence DOI: 10.1002/chem.202100755 Journal: Chem. Eur. J. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-198 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202100755 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | peroxide decomposition | - |
| dc.subject | DFT | - |
| dc.subject | organocatalysis | - |
| dc.subject | implicit solvent | - |
| dc.subject | carbonate decomposition | - |
| dc.subject | peroxyformate | - |
| dc.title | /ORCA_DLPNO/Tetrahydrofuran Carbonate | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-18T13:32:08Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.0.1.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DLPNO-CCSD(T) | en |
| cml.basisset | def2-TZVP | en |
| cml.basisset | AutoAux | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -666.76421318 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H15NO3 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Peroxyformate - DOI: 10.19061/iochem-bd-1-198 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/28114
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