Data for "The Intrinsic Barrier Width and Its Role in Chemical Reactivity"

dc.contributor	Schreiner, Peter Richard
dc.contributor.author	Qiu, Guanqi
dc.contributor.other	Institute of Organic Chemistry	de_DE
dc.date.accessioned	2023-03-08T12:41:40Z
dc.date.available	2023-03-08T12:41:40Z
dc.date.issued	2023-03-07
dc.description.abstract	Raw IR spectra for the publication G. Qiu and P. R. Schreiner "The Intrinsic Barrier Width and its Role in Chemical Reactivity". File format is the Bruker vibrational spectroscopy software OPUS and MestReNova for visualization, processing, and analysis of IR data. The integrals of the relevant peaks were collected in the Excel file. Geometry optimizations and non-projected IRCs were computed at the MP2/cc-pVDZ level of theory using the Gaussian 16 package. All output files are provided. Tunneling half-lives and projected IRCs were determined at the CVT/SCT//MP2/cc-pVDZ level of theory using Polyrate Version 2017-c. Both the Polyrate code and the output files are provided.	de_DE
dc.identifier.uri	https://jlupub.ub.uni-giessen.de//handle/jlupub/12011
dc.identifier.uri	http://dx.doi.org/10.22029/jlupub-11394
dc.relation	https://doi.org/10.1021/acscentsci.3c00926
dc.rights	In Copyright	*
dc.rights.uri	http://rightsstatements.org/page/InC/1.0/	*
dc.subject.ddc	ddc:540	de_DE
dc.title	Data for "The Intrinsic Barrier Width and Its Role in Chemical Reactivity"	de_DE
dc.type	Collection	de_DE
local.affiliation	FB 08 - Biologie und Chemie	de_DE