DOI: 10.14469/hpc/4646 Metadata

Created: 2018-08-25 07:58

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	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
inchi	InChI=1S/C7H4ClN2O4.C6H16N.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4/h1-4H;5-6H,7H2,1-4H3;5H,1-4H2;2-3H,1H2
inchikey	NKWTZPGOSATAEH-UHFFFAOYSA-N

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