DOI: 10.14469/hpc/2320 Metadata

Created: 2017-03-19 08:02

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	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	130KB	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	0	chemical/x-gaussian-wavefunction	'Wavefunction'
oxalate.log	149KB	chemical/x-gaussian-log	Starting point oxalate, showing small -ve force constant for rotation of orthogonal conformer
oxalate-rotation.gif	516KB	image/gif	Animation of normal mode for Starting point oxalate, showing small -ve force constant for rotation of orthogonal conformer

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C2O4.Mg/c3-1(4)2(5)6;/q-2;+2
inchikey	ZINJRRCJUPQRNP-UHFFFAOYSA-N
inchikey	QVCHATJJDWEUKY-UHFFFAOYSA-N

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