/Cs8_Nb6 TD-DFT

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File	Description	Size	Format	Retrieve
Cs8_Nb6O19_RPBE0_def2TZVP_PCM_tddft.com		217 B	Gaussian Input format	Download
output.cml		68.58 kB	Chemical Markup Language	Download

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Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates

Journal: PCCP

Full metadata record

DC Field	Value	Language
dc.contributor.author	Serapian, Stefano	-
dc.date.accessioned	2016-09-19T13:52:32Z	-
dc.date.available	2017-03-28T09:38:13Z	-
dc.date.created	2016-09-19T15:52:31.182+02:00	-
dc.date.issued	2016-09-19T15:52:31.182+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/897	-
dc.description	TD-DFT	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Cs+ contac ion-pairing between hexaniobates and hexatantalates DOI: 10.1039/C6CP08454K Journal: PCCP	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-31	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/Cs8_Nb6 TD-DFT	-
dc.type	dataset	-
dc.date.updated	2016-09-19T13:52:32Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RPBE1PBE	en
cml.method	TD-FC	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-1933.83413082	en
cml.energy.units	Eh	en
cml.formula.generic	Cs8Nb6O19	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Cs+ contac ion-pairing between hexaniobates and hexatantalates - DOI: 10.19061/iochem-bd-1-31

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/897

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