10-polymer

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File	Description	Size	Format	Retrieve
b-p1-mm3-freq2.garleek.in		46.38 kB	Gaussian Input format	Download
output.cml		6.71 MB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Fondevila, Adiran J. De Aguirre	-
dc.date.accessioned	2020-08-09T15:36:34Z	-
dc.date.available	2020-08-09T15:36:34Z	-
dc.date.created	2020-08-09T17:36:32.321+02:00	-
dc.date.issued	2020-08-09T17:36:32.321+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/26991	-
dc.description	10-polymer	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-180	-
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	10-polymer	-
dc.type	dataset	-
dc.date.updated	2020-08-09T15:36:34Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	AM64L-G16RevA.03	en
cml.method	ONIOM	en
cml.method	B97D	en
cml.method	--mm	en
cml.basisset	6-31+G* DUMMY MIXED	en
cml.multiplicity	1	en
cml.multiplicity	1	en
cml.multiplicity	1	en
cml.multiplicity	2	en
cml.multiplicity	2	en
cml.multiplicity	2	en
cml.spintype		en
cml.shelltype	open	en
cml.charge	0	en
cml.charge	0	en
cml.charge	0	en
cml.charge	0	en
cml.charge	0	en
cml.charge	0	en
cml.energy.value	-1363.40734474	en
cml.energy.units	Eh	en
cml.formula.generic	C280H178N52O40Ru10	en
cml.calculationtype	Single point Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Ru-polymer-surface - DOI: 10.19061/iochem-bd-1-180

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/26991

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