DOI: 10.14469/hpc/4591 Metadata

Created: 2018-08-04 07:04

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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/C3H10NO2.C2H3O2.CH5N/c1-3(5,6)4-2;1-2(3)4;1-2/h5-6H,4H2,1-2H3;1H3;2H2,1H3
inchikey	AAEKKDASBMVKGP-UHFFFAOYSA-N

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