DOI: 10.14469/hpc/6225 Metadata

Created: 2019-10-18 18:15

Last modified: 2019-10-29 09:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	138MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	9KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6226	Does Kekulene have Kekulé vibrational modes?

Subject Keywords

Keyword	Value
Gibbs_Energy	-1843.181219
inchi	InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H
inchikey	TYPKKLUFDMGLAC-UHFFFAOYSA-N

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