/BindingMode/Common Hf-OR-tBu

Garay Ruiz, Diego

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File	Description	Size	Format	Retrieve
Hf-OR-tBu.in		8.14 kB	ADF file	Download
output.cml		1.51 MB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c00037

Full metadata record

DC Field	Value	Language
dc.contributor.author	Garay Ruiz, Diego	-
dc.date.accessioned	2021-12-22T14:21:58Z	-
dc.date.available	2022-01-05T11:31:36Z	-
dc.date.created	2021-12-22T15:21:57.354+01:00	-
dc.date.issued	2021-12-22T15:21:57.354+01:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/35336	-
dc.description	Hf-OR-tBu, PBE-D3/TZ2P/ZORA	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity DOI: 10.1021/acs.inorgchem.2c00037 Journal: Inorg. Chem.	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-225	-
dc.relation.uri	http://dx.doi.org/10.1021/acs.inorgchem.2c00037	*
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	hafnium	-
dc.subject	transition metal catalysis	-
dc.subject	DFT	-
dc.subject	titanium	-
dc.subject	inner sphere	-
dc.subject	sulfoxidation	-
dc.subject	outer sphere	-
dc.title	/BindingMode/Common Hf-OR-tBu	-
dc.type	dataset	-
dc.date.updated	2021-12-22T14:21:58Z	-
cml.program.name	ADF	en
cml.program.version	2016	en
cml.method	PBE	en
cml.basisset	TZ2P	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.charge	0	en
cml.formula.generic	C42H53HfNO4	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity - DOI: 10.19061/iochem-bd-1-225

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