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Manuscript title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c04247

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DC FieldValueLanguage
dc.contributor.authorBesalú-Sala, Pau-
dc.coverage.spatialES Girona-
dc.date.accessioned2021-09-13T08:55:25Z-
dc.date.available2021-09-13T08:55:25Z-
dc.date.created2021-09-13T10:55:23.813+02:00-
dc.date.issued2021-09-13T10:55:23.813+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1689-
dc.descriptionmethoxyethene-exo-TS-
dc.publisherIkerbasque, Basque Foundation for Science, Plaza Euskadi 5, 48009 Bilbao, Euskadi, Spain-
dc.publisherInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus de Montilivi, 17003, Girona, Catalonia, Spain-
dc.publisherDepartment 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.relationOriginal 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.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-31-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.1c04247*
dc.rightsCC BY 4.0 (c) UdG, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectStereoselectivity-
dc.subjectCycloadditions-
dc.subjectReactivity-
dc.subjectRegioselectivity-
dc.subjectExternal electric-field catalysis-
dc.subjectDensity functional calculations-
dc.subjectregioselectivity-
dc.titlemethoxyethene-exo-TS-
dc.typedataset-
dc.date.updated2021-09-13T08:55:25Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRB3LYPen
cml.basisset6-311++G(2D,2P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-573.1075954en
cml.energy.unitsEhen
cml.formula.genericC10H12N2Oen
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
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:8443/browse/handle/100/1689

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