A10

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File	Description	Size	Format	Retrieve
A10.com		8.91 kB	Gaussian Input format	Download
output.cml		1.17 MB	Chemical Markup Language	Download

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Manuscript title: Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

Full metadata record

DC Field	Value	Language
dc.contributor.author	diaz, alex	-
dc.date.accessioned	2024-02-27T15:39:30Z	-
dc.date.available	2024-05-07T13:41:22Z	-
dc.date.created	2024-02-27T16:39:29.059+01:00	-
dc.date.issued	2024-02-27T16:39:29.059+01:00	-
dc.identifier.uri	https://iochem.udg.edu/browse/handle/100/5213	-
dc.description	A10	-
dc.publisher	UdG	-
dc.publisher	IQCC	-
dc.relation	Original title: Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates DOI: 10.1039/D4QO00378K	*
dc.relation.uri	http://dx.doi.org/10.1039/D4QO00378K	*
dc.rights	CC BY 4.0 (c) UdG, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Rhodium	-
dc.subject	Cycloaddition	-
dc.title	A10	-
dc.type	dataset	-
dc.date.updated	2024-02-27T15:39:30Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	ES64L-G16RevA.03	en
cml.method	RB3LYP	en
cml.basisset	CC-PVDZ GEN	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-3804.33560176	en
cml.energy.units	Eh	en
cml.formula.generic	C47H44ClN2O3P2RhS	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:	Allene-yne-nitrile

Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/5213

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