DOI: 10.14469/hpc/6623 Metadata

Created: 2020-01-03 20:07

Last modified: 2020-01-04 10:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation C-C bond lengths 1.401 Quintet 1.463 Septet 1.550

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	350KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	808KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
benzene-singlet-fc-light.log	51KB	chemical/x-gaussian-log	Gaussian log file with light hydrogens

Member of collection / collaboration

DOI	Description
10.14469/hpc/6624	The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes

Subject Keywords

Keyword	Value
Gibbs_Energy	-231.281118
inchi	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchikey	UHOVQNZJYSORNB-UHFFFAOYSA-N

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