DOI: 10.14469/hpc/7100 Metadata

Created: 2020-04-06 06:11

Last modified: 2020-04-08 08:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	834KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	81MB	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
inchi	InChI=1S/6I2.12I/c6*1-2;;;;;;;;;;;;
inchi	InChI=1S/H22I24/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H
inchi	InChI=1S/6I2.12I/c6*1-2;;;;;;;;;;;;
inchikey	YICDDCIEWLJNDC-UHFFFAOYSA-N
inchikey	NPDIDKZQXACOFT-UHFFFAOYSA-N
inchikey	YICDDCIEWLJNDC-UHFFFAOYSA-N

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