DOI: 10.14469/hpc/7795 Metadata

Created: 2021-01-13 10:30

Last modified: 2021-01-15 09:59

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	302KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Associated DOIs

Current dataset ...	DOI	Description
References	10.1002/cphc.200800208	First and Second Proton Affinities of Carbon Bases

Subject Keywords

Keyword	Value
Gibbs_Energy	-605.030213
inchi	InChI=1S/C8H6I/c1-2-9-8-6-4-3-5-7-8/h3-7,9H
inchi	InChI=1S/C6H5.C2I/c1-2-4-6-5-3-1;1-2-3/h1-5H;
inchikey	LJXRAVKKCFHKCU-UHFFFAOYSA-N
inchikey	OTYPXMLHQPNCAT-UHFFFAOYSA-N

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