DOI: 10.14469/hpc/7903 Metadata

Created: 2021-02-22 12:00

Last modified: 2021-02-22 13:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	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
inchi	InChI=1S/C2H5Cl.Br/c1-2-3;/h2H2,1H3;
inchikey	MLPKVDMUORKAHT-UHFFFAOYSA-N

Edit