/Multiplicity/Mo7S19(SH)5 11

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File	Description	Size	Format	Retrieve
run.com		2.04 kB	Gaussian Input format	Download
output.cml		861.05 kB	Chemical Markup Language	Download

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Manuscript title: Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster

Journal: J. Mater. Chem. A

Full metadata record

DC Field	Value	Language
dc.contributor.author	Rabbani, S M Gulam	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2025-03-25T16:15:59Z	-
dc.date.available	2025-08-23T16:28:48Z	-
dc.date.created	2025-03-25T17:15:57.223382+01:00	-
dc.date.issued	2025-03-25T17:15:57.223382+01:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/414177	-
dc.description	multiplicity	-
dc.relation	Original title: Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster DOI: 10.1039/D5TA03649F Journal: J. Mater. Chem. A	*
dc.relation.uri	http://dx.doi.org/10.1039/D5TA03649F	*
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2025	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/Multiplicity/Mo7S19(SH)5 11	-
dc.type	dataset	-
dc.date.updated	2025-03-25T16:15:59Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevA.03	en
cml.method	UM06L	en
cml.basisset	GEN/AUTO	en
cml.multiplicity	11	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	-1	en
cml.energy.value	-10036.0534277	en
cml.energy.units	Eh	en
cml.formula.generic	H5Mo7S24	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Mo7S24_cluster

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/414177

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