DOI: 10.14469/hpc/5337 Metadata

Created: 2019-03-28 23:23

Last modified: 2019-03-29 00:00

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	453KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	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
Gibbs_Energy	-550.067044
inchi	InChI=1S/C2H4O2.CH5N3.CH4O/c1-2(3)4;2-1(3)4;1-2/h1H3,(H,3,4);2H,3-4H2;2H,1H3
inchi	InChI=1S/C4H13N3O3/c1-3(8)10-12-7-4(5)6-11-9-2/h6-7,10H,5H2,1-2H3
inchi	InChI=1S/C2H4O2.CH5N3.CH4O/c1-2(3)4;2-1(3)4;1-2/h1H3,(H,3,4);(H5,2,3,4);2H,1H3
inchikey	GYZROACLLYIAOR-UHFFFAOYSA-N
inchikey	XRDOZMJCGOKPKJ-UHFFFAOYSA-N
inchikey	QOBSQUHNGTYQTR-UHFFFAOYSA-N

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