Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
LaPr-Inv-NoL.runDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorGonzález Fabra, Joan-
dc.date.accessioned2018-02-07T10:59:32Z-
dc.date.available2018-06-29T09:51:45Z-
dc.date.created2018-02-07T11:59:31.176+01:00-
dc.date.issued2018-02-07T11:59:31.176+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/8739-
dc.descriptionFAIL-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-64-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectBond energy-
dc.subjectDensity functional calculations-
dc.subjectHeterometallic complexes-
dc.subjectLanthanides-
dc.subjectMagnetic properties-
dc.title/B3LYP/LaPr_NoLigands/Inv/FAIL FAIL-
dc.typedataset-
dc.date.updated2018-02-07T10:59:32Z-
cml.program.nameADFen
cml.program.version2017en
cml.methodDFTen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeUNrestricteden
cml.formula.genericC45H27LaN3O15Pren
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:PrLn - DOI: 10.19061/iochem-bd-1-64



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/8739

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