Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
SiW11Fe-S6-NH2-H2O-freq.gjfDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorLang, Zhongling-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2020-08-18T05:41:01Z-
dc.date.available2020-08-18T05:41:01Z-
dc.date.created2020-08-18T07:40:58.922+02:00-
dc.date.issued2020-08-18T07:40:58.922+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/194787-
dc.descriptionfourth hydrogenation-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-41-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleSiW11Fe-NH2-H2O-
dc.typedataset-
dc.date.updated2020-08-18T05:41:01Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUPBE1PBEen
cml.basisset6-31G(D,P) LANL2DZ GENen
cml.multiplicity6en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-6en
cml.energy.value-4225.16063215en
cml.energy.unitsEhen
cml.formula.genericH4FeNO40SiW11en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:NOER - DOI: 10.19061/iochem-bd-6-41



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/194787

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License