DOI: 10.14469/hpc/4702 Metadata

Created: 2018-09-07 19:37

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	922	chemical/x-gaussian-input	Gaussian input file
gaussian.log	181KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	784KB	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/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-231.254537
inchi	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
inchikey	MLUCVPSAIODCQM-NSCUHMNNSA-N

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