/Catalytic_cycle_3 T4Anti_Re_Down_Trans_3

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File	Description	Size	Format	Retrieve
T4Anti_Re_Down_Trans_3.in		15.17 kB	Gaussian Input format	Download
output.cml		1.11 MB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Fianchini, Mauro	-
dc.date.accessioned	2019-04-07T17:08:57Z	-
dc.date.available	2019-04-07T17:08:57Z	-
dc.date.created	2019-04-07T19:08:55.906+02:00	-
dc.date.issued	2019-04-07T19:08:55.906+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/19414	-
dc.description	Cycloaddition TS	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Journal: Org. Lett.	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-116	-
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.subject	Cycloaddition	-
dc.subject	Microkinetic model	-
dc.subject	Density functional calculations	-
dc.subject	Annulation	-
dc.subject	Asymmetric catalysis	-
dc.subject	NHC catalysis	-
dc.title	/Catalytic_cycle_3 T4Anti_Re_Down_Trans_3	-
dc.type	dataset	-
dc.date.updated	2019-04-07T17:08:57Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	AM64L-G16RevA.03	en
cml.method	RM062X	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-4622.89007700	en
cml.energy.units	Eh	en
cml.formula.generic	C43H38BrN3O3	en
cml.calculationtype	Single point TS	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Diastereodivergent_Enantioselective_8+2_Annulation - DOI: 10.19061/iochem-bd-1-116

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/19414

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