DOI: 10.14469/hpc/4603 Metadata

Created: 2018-08-04 13:24

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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
inchi	InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2
inchi	InChI=1S/C6H18N2O4/c1-5(7-3)12(13-8-4)15-11-6(2)10-14-9/h7-9H,1-4H3
inchi	InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2
inchikey	JOZMIZZVXYKOLL-UHFFFAOYSA-N
inchikey	KDACPCQSDFGGAZ-UHFFFAOYSA-N
inchikey	JOZMIZZVXYKOLL-UHFFFAOYSA-N

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