DOI: 10.14469/hpc/7740 Metadata

Created: 2020-12-30 18:32

Last modified: 2020-12-31 10:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	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
Gibbs_Energy	-1407.151061
inchi	InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchi	InChI=1S/C8HF5I.C6H5O/c1-2-14-8-6(12)4(10)3(9)5(11)7(8)13;7-6-4-2-1-3-5-6/h14H;1-5H
inchi	InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchikey	GUMUMXGAVQENDL-UHFFFAOYSA-N
inchikey	JIEHQAVDFWBDIR-UHFFFAOYSA-N

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