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dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-02-25T12:17:18Z-
dc.date.available2021-02-25T12:17:18Z-
dc.date.created2021-02-25T13:17:16.715+01:00-
dc.date.issued2021-02-25T13:17:16.715+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/196031-
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//b3lyp_molsimps Ru_3a1_9_//b3lyp_molsimps/Ru_3a1_9_ OH//b3lyp_molsimps/Ru_3a1_9_/OH LS Ru_3a1_9_OH_LSb3lyp-
dc.typedataset-
dc.date.updated2021-02-25T12:17:18Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUB3LYPen
cml.basisset6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GENen
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-1596.2725477en
cml.energy.unitsEhen
cml.formula.genericC26H20N5O3Ruen
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



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