DOI: 10.14469/hpc/3845 Metadata

Created: 2018-03-07 13:14

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	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
inchi	InChI=1S/C8H10N3/c1-10-7-5-3-4-6-8(7)11(2)9-10/h3-6H,1-2H3
inchi	InChI=1S/C8H10N3/c1-10-7-5-3-4-6-8(7)11(2)9-10/h3-6H,1-2H3/q+1
inchi	InChI=1S/C8H10N3/c1-10-7-5-3-4-6-8(7)11(2)9-10/h3-6H,1-2H3
inchikey	NSRMJDTXMNESAS-UHFFFAOYSA-N
inchikey	QQDVFOZMSGQRBG-UHFFFAOYSA-N
inchikey	NSRMJDTXMNESAS-UHFFFAOYSA-N

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