/dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freq

Craig, Michael

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File	Description	Size	Format
dispersion_tpssh-Cu-42-OOH-singlet-freq.com		2.64 kB	Gaussian Input format	Download
output.cml		213.15 kB	Chemical Markup Language	Download

Referenced by:

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

Full metadata record

DC Field	Value	Language
dc.contributor.author	Craig, Michael	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2019-07-01T12:54:52Z	-
dc.date.available	2021-03-02T14:46:14Z	-
dc.date.created	2019-07-01T14:54:47.05+02:00	-
dc.date.issued	2019-07-01T14:54:47.05+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/193767	-
dc.description	Frequency calculation for OOH intermediate	-
dc.publisher	Barcelona Supercomputing Center	-
dc.relation	Original 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.uri	http://dx.doi.org/10.1038/s41467-019-12994-w	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2019	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Density functional calculations	-
dc.subject	High-throughput screening	-
dc.subject	Water splitting	-
dc.title	/dispersion/Cu_15/Eooh dispersion_Cu-15-OOH-freq	-
dc.type	dataset	-
dc.date.updated	2019-07-01T12:54:51Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevA.02	en
cml.method	UTPSSh	en
cml.basisset	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	en
cml.multiplicity	1	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	0	en
cml.energy.value	-1504.5492823	en
cml.energy.units	Eh	en
cml.formula.generic	C19H16CuN5O4	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
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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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/193767

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