DOI: 10.14469/hpc/7601 Metadata

Created: 2020-12-03 11:00

Last modified: 2020-12-04 05:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	741KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21MB	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	-720.460307
inchi	InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchi	InChI=1S/C9H8IO/c1-3-10(2)11-9-7-5-4-6-8-9/h4-8H,2H3
inchi	InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchikey	WTAZOFHIJHVZDQ-UHFFFAOYSA-N
inchikey	PZLDQWLTEMGGLB-UHFFFAOYSA-N

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