DOI: 10.14469/hpc/4801 Metadata

Created: 2018-11-19 17:22

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	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	263KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	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/3599	Curly_arrows

Subject Keywords

Keyword	Value
Gibbs_Energy	-606.527108
inchi	InChI=1S/C5H4N2.C2H4O3/c1-5(4-7)2-3-6;1-2(3)5-4/h2H,1H3;4H,1H3/b5-2+;
inchikey	GICKSBGYLBQEFB-DPZBITMOSA-N

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