DOI: 10.14469/hpc/7901 Metadata

Created: 2021-02-22 10:30

Last modified: 2021-02-23 15:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	425KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7900	IRC pathways for SN2 reactions

Associated DOIs

Current dataset ...	DOI	Description
References	10.1039/JR9640001244	Reaction Kinetics und the Walden Invertsion. Part IX1 The Rotations of Optically Pure 1 -Phenylethyl Chloride und Bromide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-3113.778914
inchi	InChI=1S/C2H5.Br.Cl/c1-2;;/h1H2,2H3;;
inchikey	TXMBCBKFFQBEBS-UHFFFAOYSA-N

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