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  3. Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential

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Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12994-w

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DC FieldValueLanguage
dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2019-05-07T10:34:34Z-
dc.date.available2021-03-02T14:46:15Z-
dc.date.created2019-05-07T12:34:18.483+02:00-
dc.date.issued2019-05-07T12:34:18.483+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/193639-
dc.descriptionBenchmark frequency calculation for Ru-9 using tpssh functional.-
dc.publisherBarcelona Supercomputing Center-
dc.relationOriginal title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential DOI: 10.1038/s41467-019-12994-w Journal: Nat. Commun.*
dc.relation.urihttp://dx.doi.org/10.1038/s41467-019-12994-w*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titletpssh-Ru-9-OOH-LS-freq-
dc.typedataset-
dc.date.updated2019-05-07T10:34:33Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUTPSShen
cml.basissetlanl2dzen
cml.basisset6-31g(d)en
cml.basisset6-31g(d,p)en
cml.basisset6-31+g(d)en
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-2059.19933430en
cml.energy.unitsEhen
cml.formula.genericC37H36N7O2Ruen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential - DOI: 10.19061/iochem-bd-6-15

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