DOI: 10.14469/hpc/6373 Metadata

Created: 2019-12-01 08:06

Last modified: 2019-12-01 09:00

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	290KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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/6367	Prediction preceding experiment in chemistry - how unlucky was John Kirkwood?

Subject Keywords

Keyword	Value
Gibbs_Energy	-232.459549
inchi	InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4-/m1/s1
inchikey	PQXKWPLDPFFDJP-QWWZWVQMSA-N

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