DOI: 10.14469/hpc/6734 Metadata

Created: 2020-01-23 21:15

Last modified: 2020-02-27 20:00

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	382KB	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	-363.222903
inchi	InChI=1S/C3H8N.CH2O2/c1-3(2)4;2-1-3/h4H2,1-2H3;1H,(H,2,3)
inchikey	UKSDXGSNGXLQED-UHFFFAOYSA-N

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