TOL_INTDiazo

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Description	Size	Format	Retrieve
TOL_INTDiazo.in		5.14 kB	Gaussian Input format	Download
output.cml		1.39 MB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Two Copper-Carbenes from One Diazo Compound

Journal: JACS

Full metadata record

DC Field	Value	Language
dc.contributor.author	Besora, Maria	-
dc.date.accessioned	2021-03-11T16:24:24Z	-
dc.date.available	2021-03-11T16:24:24Z	-
dc.date.created	2021-03-11T17:24:22.607+01:00	-
dc.date.issued	2021-03-11T17:24:22.607+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/28940	-
dc.description	TOL_INTDiazo	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Two Copper-Carbenes from One Diazo Compound DOI: 10.1021/jacs.1c01483 Journal: JACS	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-202	-
dc.relation.uri	http://dx.doi.org/10.1021/jacs.1c01483	*
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.title	TOL_INTDiazo	-
dc.type	dataset	-
dc.date.updated	2021-03-11T16:24:24Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RB3LYP	en
cml.basisset	6-31+G(D,P) SDD GEN	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	0	en
cml.energy.value	-2421.81281832	en
cml.energy.units	Eh	en
cml.formula.generic	C42H51BCuN9O	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Two Copper-Carbenes from One Diazo Compound - DOI: 10.19061/iochem-bd-1-202

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/28940

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page