DOI: 10.14469/hpc/7910 Metadata

Created: 2021-02-23 15:18

Last modified: 2021-02-23 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	887KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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	-3344.674585
inchi	InChI=1S/C8H9.Br.Cl/c1-2-8-6-4-3-5-7-8;;/h2-7H,1H3;;
inchikey	MWJAEGNXBIAGPU-UHFFFAOYSA-N

Edit