Mo1O4_1H_BLYP

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File	Description	Size	Format	Retrieve
Mo1O4-1H_geometry.in		723 B	ADF file	Download
output.cml		43.83 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Journal: Chem. Sci.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Petrus, Enric	-
dc.date.accessioned	2020-07-24T09:53:52Z	-
dc.date.available	2020-07-30T15:00:40Z	-
dc.date.created	2020-07-24T11:53:51.136+02:00	-
dc.date.issued	2020-07-24T11:53:51.136+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/26210	-
dc.description	Mo1O4-1H_BLYP	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.publisher	Universitat Roviri i Virgili	-
dc.relation	Original title: Nucleation Mechanisms and Speciation of Metal Oxide Clusters DOI: 10.1039/D0SC03530K Journal: Chem. Sci.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-178	-
dc.relation.uri	http://dx.doi.org/10.1039/D0SC03530K	*
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.title	Mo1O4_1H_BLYP	-
dc.type	dataset	-
dc.date.updated	2020-07-24T09:53:52Z	-
cml.program.name	ADF	en
cml.program.version	2019	en
cml.method	BLYP	en
cml.basisset	TZP	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.charge	-1	en
cml.energy.value	-1.65433331	en
cml.energy.units	Eh	en
cml.formula.generic	HMoO4	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Nucleation Mechanisms and Speciation of Metal Oxide Clusters - DOI: 10.19061/iochem-bd-1-178

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/26210

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