/N_sulfonylguanidine n4-ts2-mix

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Description	Size	Format	Retrieve
n4-ts2-mix.in		3.12 kB	Gaussian Input format	Download
output.cml		965.76 kB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Sanchez Pladevall, Bruna	-
dc.date.accessioned	2021-04-11T14:06:44Z	-
dc.date.available	2021-04-11T14:06:44Z	-
dc.date.created	2021-04-11T16:06:43.379+02:00	-
dc.date.issued	2021-04-11T16:06:43.379+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/29215	-
dc.description	n4-ts2-mix	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Journal: ChemSusChem	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-205	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	N-sulfonylguanidine	-
dc.subject	LAG	-
dc.subject	Diels-Alder	-
dc.subject	Mechanochemistry	-
dc.subject	DFT	-
dc.title	/N_sulfonylguanidine n4-ts2-mix	-
dc.type	dataset	-
dc.date.updated	2021-04-11T14:06:44Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RwB97XD	en
cml.basisset	6-31+G(D)	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-2573.36326995	en
cml.energy.units	Eh	en
cml.formula.generic	C17H18F6N4O4S2	en
cml.calculationtype	Geometry optimization TS	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Understanding_ball_milling_mechanochemical_processes_ - DOI: 10.19061/iochem-bd-1-205

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/29215

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page