/PBE/Mo Mo09O37-19H

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File	Description	Size	Format	Retrieve
Mo09O37-19H.in		6.8 kB	ADF file	Download
output.cml		1.22 MB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Towards a Universal Scaling Method for Predicting Equilibrium Constants of Polyoxometalates

Full metadata record

DC Field	Value	Language
dc.contributor.author	Buils, Jordi	-
dc.date.accessioned	2024-09-06T11:28:23Z	-
dc.date.available	2025-11-10T14:59:13Z	-
dc.date.created	2024-09-06T13:28:22.52364+02:00	-
dc.date.issued	2024-09-06T13:28:22.52364+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/94754	-
dc.description	Geometry optimization for Mo09O37-19H	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Towards a Universal Scaling Method for Predicting Equilibrium Constants of Polyoxometalates DOI: 10.1039/D4DD00358F	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-346	-
dc.relation.uri	http://dx.doi.org/10.1039/D4DD00358F	*
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Universal Scaling	-
dc.subject	HPA	-
dc.subject	POMSimulator	-
dc.subject	IPA	-
dc.subject	Polyoxometalates	-
dc.title	/PBE/Mo Mo09O37-19H	-
dc.type	dataset	-
dc.date.updated	2024-09-06T11:28:23Z	-
cml.program.name	ADF	en
cml.program.version	2019	en
cml.method	PBE	en
cml.basisset	TZP	en
cml.spintype	Restricted	en
cml.charge	-1	en
cml.formula.generic	H19Mo9O37	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:	Universal_Scaling - DOI: 10.19061/iochem-bd-1-346

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/94754

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