/dispersion/Ru_4/Eoh dispersion_Ru-4-OHf-dispffbf07-b

Craig, Michael

Geometry

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File	Description	Size	Format
dispersion_tpssh-Ru-5-OH-LSf-dispffbf07-b.com		3.18 kB	Gaussian Input format	Download
output.cml		745.81 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	2019-07-01T12:57:31Z	-
dc.date.available	2021-03-02T14:46:37Z	-
dc.date.created	2019-07-01T14:57:28.859+02:00	-
dc.date.issued	2019-07-01T14:57:28.859+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/193818	-
dc.description	Calculation for OH 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/Ru_4/Eoh dispersion_Ru-4-OHf-dispffbf07-b	-
dc.type	dataset	-
dc.date.updated	2019-07-01T12:57:30Z	-
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	3	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	1	en
cml.energy.value	-1505.15429665	en
cml.energy.units	Eh	en
cml.formula.generic	C25H23N4O3Ru	en
cml.calculationtype	Geometry optimization TS	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	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/100/193818

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