/Paper/Outputs_Inputs_CGET/S28 S28_spbs

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File	Description	Size	Format	Retrieve
S28_spbs.in		6.47 kB	Gaussian Input format	Download
output.cml		40.22 kB	Chemical Markup Language	Download

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Manuscript title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Journal: Chem. Sci.

Full metadata record

DC Field	Value	Language
dc.contributor.author	García, Cristina	-
dc.date.accessioned	2020-03-23T18:56:32Z	-
dc.date.available	2021-10-13T17:35:52Z	-
dc.date.created	2020-03-23T19:56:30.652+01:00	-
dc.date.issued	2020-03-23T19:56:30.652+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/23614	-
dc.description	S28_spbs	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes DOI: 10.1039/D1SC04527J Journal: Chem. Sci.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-158	-
dc.relation.uri	http://dx.doi.org/10.1039/D1SC04527J	*
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	/Paper/Outputs_Inputs_CGET/S28 S28_spbs	-
dc.type	dataset	-
dc.date.updated	2020-03-23T18:56:31Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.method	RwB97XD	en
cml.basisset	GENECP	en
cml.spintype	Restricted	en
cml.energy.value	-1394.8732934	en
cml.energy.units	Eh	en
cml.formula.generic	C20.0H26.0Br1.0N1.0O2.0Rh1.0Si1.0	en
cml.calculationtype	Single point Structure	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Rhodium-Catalysed ortho-Alkynylation of Nitroarenes - DOI: 10.19061/iochem-bd-1-158

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/23614

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