Referenced by:
Manuscript title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
Journal: ACS Catal.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Besalú-Sala, Pau | - |
dc.coverage.spatial | ES Girona | - |
dc.date.accessioned | 2021-09-13T08:55:46Z | - |
dc.date.available | 2021-09-13T08:55:46Z | - |
dc.date.created | 2021-09-13T10:55:44.822+02:00 | - |
dc.date.issued | 2021-09-13T10:55:44.822+02:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/1696 | - |
dc.description | methoxyethene-endo-p-R | - |
dc.publisher | Ikerbasque, Basque Foundation for Science, Plaza Euskadi 5, 48009 Bilbao, Euskadi, Spain | - |
dc.publisher | Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus de Montilivi, 17003, Girona, Catalonia, Spain | - |
dc.publisher | Department of Organic Chemistry I, Centro de Innovación en Química Avanzada (ORFEO−CINQA), Universidad del País Vasco/Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P Manuel Lardizabal 3, E-20018 Donostia/San Sebastián, Euskadi, Spain | - |
dc.relation | Original title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields DOI: 10.1021/acscatal.1c04247 Journal: ACS Catal. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-31 | - |
dc.relation.uri | http://dx.doi.org/10.1021/acscatal.1c04247 | * |
dc.rights | CC BY 4.0 (c) UdG, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Stereoselectivity | - |
dc.subject | Cycloadditions | - |
dc.subject | Reactivity | - |
dc.subject | Regioselectivity | - |
dc.subject | External electric-field catalysis | - |
dc.subject | Density functional calculations | - |
dc.subject | regioselectivity | - |
dc.title | methoxyethene-endo-p-R | - |
dc.type | dataset | - |
dc.date.updated | 2021-09-13T08:55:46Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevA.03 | en |
cml.method | RB3LYP | en |
cml.basisset | 6-311++G(2D,2P) | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -573.1415637 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C10H12N2O | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | OEEF_catalysis - DOI: 10.19061/iochem-bd-4-31 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/1696