DOI: 10.14469/hpc/6396 Metadata

Created: 2019-12-03 06:21

Last modified: 2019-12-03 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	386KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-420.146950
inchi	InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1
inchikey	MQVRLONNONYDJP-UWTATZPHSA-N

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