DOI: 10.14469/hpc/7902 Metadata

Created: 2021-02-22 10:39

Last modified: 2021-02-22 12:03

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	248KB	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

Subject Keywords

Keyword	Value
Gibbs_Energy	-3113.696485
inchi	InChI=1S/C2H5.Br.Cl/c1-2;;/h1H2,2H3;;
inchikey	TXMBCBKFFQBEBS-UHFFFAOYSA-N

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