DOI: 10.14469/hpc/7642 Metadata

Created: 2020-12-10 07:27

Last modified: 2020-12-10 15:26

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	200KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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	-838.119570
inchi	InChI=1S/C6H8.C6H5.C2I/c2*1-2-4-6-5-3-1;1-2-3/h1-2,5-6H,3-4H2;1-5H;
inchi	InChI=1S/C8H6I.C6H8/c1-2-9-8-6-4-3-5-7-8;1-2-4-6-5-3-1/h3-7,9H;1-2,5-6H,3-4H2
inchi	InChI=1S/C6H8.C6H5.C2I/c2*1-2-4-6-5-3-1;1-2-3/h1-2,5-6H,3-4H2;1-5H;
inchikey	KFTAUIKFSJYKDZ-UHFFFAOYSA-N
inchikey	OVQDJTPGTKNQOT-UHFFFAOYSA-N

Edit