DOI: 10.14469/hpc/5989 Metadata

Created: 2019-08-04 08:42

Last modified: 2019-08-04 09:00

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	15MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/5990	A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C11H14N2O/c1-10-6-11(10,3-5-14-7-10)9-2-4-12-8-13-9/h2,4,8H,3,5-7H2,1H3/t10-,11-/m1/s1
inchikey	GCHYPMWQOODRRX-GHMZBOCLSA-N

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