FC

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File	Description	Size	Format	Retrieve
FCb.com		3.96 kB	Gaussian Input format	Download
output.cml		1.28 MB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Yohei, Kametani	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2023-06-28T06:00:25Z	-
dc.date.available	2023-06-28T06:00:25Z	-
dc.date.created	2023-06-28T08:00:23.182+02:00	-
dc.date.issued	2023-06-28T08:00:23.182+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/304717	-
dc.description	Final complex	-
dc.publisher	Institute for Materials Chemistry and Engineering, Kyushu University	-
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Computational chemistry	-
dc.subject	Transition metals	-
dc.subject	Copper	-
dc.subject	Reduction	-
dc.subject	Density functional calculations	-
dc.subject	Coordination modes	-
dc.subject	Denitrification	-
dc.subject	Nitrogen oxides	-
dc.title	FC	-
dc.type	dataset	-
dc.date.updated	2023-06-28T06:00:25Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevA.03	en
cml.method	UB3LYP	en
cml.basisset	GEN	en
cml.multiplicity	2	en
cml.spintype	Unrestricted	en
cml.charge	1	en
cml.energy.value	-3500.41592507	en
cml.energy.units	Eh	en
cml.formula.generic	C33H46CuN5O4	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Nitrite reduction by copper(II) complex - DOI: 10.19061/iochem-bd-6-255

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/304717

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