Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
Ni_31a_4_VAC_HSm06l.comDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-02-25T14:54:30Z-
dc.date.available2021-02-25T14:54:30Z-
dc.date.created2021-02-25T15:54:28.229+01:00-
dc.date.issued2021-02-25T15:54:28.229+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/196383-
dc.descriptionhigh-throughput submission-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title//m06l_molsimps Ni_31a_4_//m06l_molsimps/Ni_31a_4_ VAC//m06l_molsimps/Ni_31a_4_/VAC HS Ni_31a_4_VAC_HSm06l-
dc.typedataset-
dc.date.updated2021-02-25T14:54:30Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUM06Len
cml.basisset6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GENen
cml.multiplicity3en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-1715.4162596en
cml.energy.unitsEhen
cml.formula.genericC33H25N5Nien
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis - DOI: 10.19061/iochem-bd-6-81



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/196383

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