DOI: 10.14469/hpc/2123 Metadata

Created: 2017-01-20 19:39

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	152KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	chemical/x-cml	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/C9H2N4.CF3O3S/c10-3-6-1-8(13)2-7(4-11)9(6)5-12;2-1(3,4)8(5,6)7/h13H2;
inchikey	HMABCMRFEYBREU-UHFFFAOYSA-N

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