DOI: 10.14469/hpc/6534 Metadata

Created: 2019-12-24 14:16

Last modified: 2019-12-26 07:20

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	308KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	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	-233.594682
inchi	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
inchikey	BTANRVKWQNVYAZ-SCSAIBSYSA-N

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