Kekulene, b3lyp+GD3BJ/Def2-TZVPP

DOI: 10.14469/hpc/6224 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

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/6226 Does Kekulene have Kekulé vibrational modes?

Subject Keywords

KeywordValue
Gibbs_Energy -1844.069908
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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