Int-IX

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Description	Size	Format	Retrieve
output.cml		798.16 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Oxidovanadium(IV) sulfate catalyses light-driven C–N bond fomation

Journal: J. Mol. Catal. A: Chem.

Full metadata record

DC Field	Value	Language
dc.contributor.author	Sciortino, Giuseppe	-
dc.date.accessioned	2023-03-07T11:54:00Z	-
dc.date.available	2023-03-07T11:54:00Z	-
dc.date.created	2023-03-07T12:53:58.79+01:00	-
dc.date.issued	2023-03-07T12:53:58.79+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/59223	-
dc.description	Intermediate IX	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Oxidovanadium(IV) sulfate catalyses light-driven C–N bond fomation Journal: J. Mol. Catal. A: Chem.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-269	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	Int-IX	-
dc.type	dataset	-
dc.date.updated	2023-03-07T11:54:00Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	AM64L-G16RevA.03	en
cml.method	UB3LYP	en
cml.basisset	6-31G(D,P) SDD GEN	en
cml.multiplicity	2	en
cml.spintype	Unrestricted	en
cml.shelltype	open	en
cml.charge	0	en
cml.energy.value	-2170.48497205	en
cml.energy.units	Eh	en
cml.formula.generic	C15H22HeNO8	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:	VOSO4_Photocatalysis - DOI: 10.19061/iochem-bd-1-269

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/59223

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page