DOI: 10.14469/hpc/1195 Metadata

Created: 2016-08-07 08:56

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	978	chemical/x-gaussian-input	Gaussian input file
gaussian.log	683KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	145KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1221	Anomeric interactions at atom centres

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3
inchikey	NKDDWNXOKDWJAK-UHFFFAOYSA-N

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