DOI: 10.14469/hpc/2538 Metadata

Created: 2017-05-08 21:02

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	76KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	36MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	2MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C5H8N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-4H,1-2H3;;;;
inchi	InChI=1S/2C5H8N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-4H,1-2H3;;;;/q;;-2;;2*+1
inchi	InChI=1S/2C5H9N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-5H,1-2H3;;;;
inchikey	UFUUOJCDQZLJHR-UHFFFAOYSA-N
inchikey	MFGTXRGVLJWPSB-UHFFFAOYSA-N
inchikey	UYAWIQHICYOMES-UHFFFAOYSA-N

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