DOI: 10.14469/hpc/7563 Metadata

Created: 2020-11-15 14:52

Last modified: 2020-11-16 06:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	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	-3228.336036
inchi	InChI=1S/2C5H5.C2.2Co/c2*1-2-4-5-3-1;1-2;;/h2*1-5H;;;
inchikey	VSPQREXUUJEKEK-UHFFFAOYSA-N

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