1e_reduced

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File	Description	Size	Format	Retrieve
sp-1red-kegom.in		59 kB	ADF file	Download
output.cml		6.81 MB	Chemical Markup Language	Download

Referenced by:

Manuscript title: A Redox-Active Inorganic Crown Ether Based on a Polyoxometalate Capsule

Journal: Chem. Sci.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Petrus, Enric	-
dc.date.accessioned	2020-04-08T08:49:07Z	-
dc.date.available	2023-05-03T09:20:14Z	-
dc.date.created	2020-04-08T10:49:05.562+02:00	-
dc.date.issued	2020-04-08T10:49:05.562+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/23765	-
dc.description	1e-reduced	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: A Redox-Active Inorganic Crown Ether Based on a Polyoxometalate Capsule DOI: 10.1039/D3SC01077E Journal: Chem. Sci.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-162	-
dc.relation.uri	http://dx.doi.org/10.1039/D3SC01077E	*
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Redox	-
dc.subject	Keplerates	-
dc.subject	Polyoxometalates	-
dc.title	1e_reduced	-
dc.type	dataset	-
dc.date.updated	2020-04-08T08:49:07Z	-
cml.program.name	ADF	en
cml.program.version	2019	en
cml.method	OPBE	en
cml.basisset	TZP	en
cml.multiplicity	1	en
cml.spintype	UNrestricted	en
cml.charge	14	en
cml.formula.generic	H120Fe30Mo84O352P	en
cml.calculationtype	Single point	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Mo72Fe30 Keplerate encapsulating a PMo12 Keggin anion - DOI: 10.19061/iochem-bd-1-162

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/23765

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