DOI: 10.14469/hpc/580 Metadata

Created: 2016-05-27 13:33

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	10KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	685KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	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/C5H12FOSi.C4H12N/c1-5-7-8(2,3,4)6;1-5(2,3)4/h5H,1H2,2-4H3;1-4H3
inchikey	PEKPMEIWAMRDEM-UHFFFAOYSA-N

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