DOI: 10.14469/hpc/7759 Metadata

Created: 2021-01-03 11:47

Last modified: 2021-01-04 09:33

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	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-909.187173
inchi	InChI=1S/C10I.C6H5/c1-2-3-4-5-6-7-8-9-10-11;1-2-4-6-5-3-1/h;1-5H
inchi	InChI=1S/C16H6I/c1-2-3-4-5-6-7-8-12-15-17-16-13-10-9-11-14-16/h9-11,13-14,17H
inchi	InChI=1S/C10I.C6H5/c1-2-3-4-5-6-7-8-9-10-11;1-2-4-6-5-3-1/h;1-5H
inchikey	XJARDXMPUHLNGB-UHFFFAOYSA-N
inchikey	YIFSJFLGBDZVEP-UHFFFAOYSA-N

Edit