Figure 4f

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File	Size	Format	Retrieve
INCAR_4f	1.82 kB	Unknown	Download
output.cml	446.33 kB	Chemical Markup Language	Download
CHGCAR_Figure_4f.txt	3.1 GB	Text	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Dandu, Naveen	-
dc.contributor.author	Rojas, Tomas	-
dc.contributor.author	Ngo, Anh	-
dc.contributor.author	Hla, Saw-Wai	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2022-09-02T20:48:05Z	-
dc.date.available	2022-09-02T20:48:05Z	-
dc.date.created	2022-09-02T22:48:02.637+02:00	-
dc.date.issued	2022-09-02T22:48:02.637+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/217089	-
dc.description	Charge Density plot	-
dc.publisher	Ohio University	-
dc.publisher	Argonne National Laboratory	-
dc.publisher	University of Illinois at Chicago	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-163	-
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2022	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	orbitals	-
dc.subject	Ab initio calculations	-
dc.subject	charge density plot	-
dc.title	Figure 4f	-
dc.type	dataset	-
dc.date.updated	2022-09-02T20:48:05Z	-
cml.program.name	vasp	en
cml.program.version	5.4.4	en
cml.program.other	18Apr17-6-g9f103f2a35 (build Jul 07 2017 12:30:28) gamma-only	en
cml.method	DFT	en
cml.shelltype	Open shell	en
cml.energy.value	-1423.28981274	en
cml.energy.units	eV	en
cml.formula.generic	C42H30Au252FeN6	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	X-Ray_SX_STM - DOI: 10.19061/iochem-bd-6-165

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/217089

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