Sys1_I2

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File	Description	Size	Format	Retrieve
Sys1_I2.in		4.52 kB	Gaussian Input format	Download
output.cml		277.12 kB	Chemical Markup Language	Download

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Manuscript title: DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis

Journal: Tetrahedron

Full metadata record

DC Field	Value	Language
dc.contributor.author	Fianchini, Mauro	-
dc.date.accessioned	2019-01-28T15:13:50Z	-
dc.date.available	2019-01-28T15:13:50Z	-
dc.date.created	2019-01-28T16:13:48.564+01:00	-
dc.date.issued	2019-01-28T16:13:48.564+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/17851	-
dc.description	System1_INT2	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis Journal: Tetrahedron	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-109	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	Sys1_I2	-
dc.type	dataset	-
dc.date.updated	2019-01-28T15:13:50Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RM062X	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-1658.78809302	en
cml.energy.units	Eh	en
cml.formula.generic	C26H20N3O2P	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis - DOI: 10.19061/iochem-bd-1-109

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/17851

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