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Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM

Journal: J. Comput. Chem.

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DC FieldValueLanguage
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.date.accessioned2018-09-06T09:44:49Z-
dc.date.available2018-09-06T09:44:49Z-
dc.date.created2018-09-06T11:44:47.821+02:00-
dc.date.issued2018-09-06T11:44:47.821+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/13337-
dc.descriptionONIOM(wB97xD:UFF) calculation of molecule 1-
dc.publisherUniversitat Autònoma de Barcelona-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: GARLEEK: Adding an Extra Flavor to ONIOM Journal: J. Comput. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-98-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectProgramming-
dc.subjectDFT-
dc.subjectPython-
dc.subjectONIOM-
dc.subjectQMMM-
dc.title1_ONIOM_UFF-
dc.typedataset-
dc.date.updated2018-09-06T09:44:49Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodONIOMen
cml.methodwB97XDen
cml.methodUFFen
cml.basissetLANL2DZen
cml.basisset6-31G*en
cml.multiplicity1en
cml.multiplicity1en
cml.multiplicity1en
cml.spintypeen
cml.shelltypeCloseden
cml.charge0en
cml.charge0en
cml.charge0en
cml.energy.value-1350.86512279en
cml.energy.unitsEhen
cml.formula.genericC48H65P2ReSi2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:GARLEEK: Adding an Extra Flavor to ONIOM - DOI: 10.19061/iochem-bd-1-98



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