DOI: 10.14469/hpc/5336 Metadata

Created: 2019-03-28 23:03

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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	-785.790956
inchi	InChI=1S/C8H16O2.CH5N3.CH4O/c1-5(2)7(6(3)4)8(9)10;2-1(3)4;1-2/h5-7H,1-4H3,(H,9,10);2H,3-4H2;2H,1H3
inchi	InChI=1S/C10H25N3O3/c1-6(2)8(7(3)4)9(14)16-19-18-13-10(11)12-17-15-5/h6-8,12-13H,11H2,1-5H3
inchi	InChI=1S/C8H16O2.CH5N3.CH4O/c1-5(2)7(6(3)4)8(9)10;2-1(3)4;1-2/h5-7H,1-4H3,(H,9,10);(H5,2,3,4);2H,1H3
inchikey	IJARNLUFOJMLRN-UHFFFAOYSA-N
inchikey	BSRXTRWCARSZKO-UHFFFAOYSA-N
inchikey	CCYDNSADAJFINH-UHFFFAOYSA-N

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