DOI: 10.14469/hpc/6132 Metadata

Created: 2019-09-19 15:02

Last modified: 2019-09-26 06:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	366KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	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/6139	The Kekulé vibration as a function of ring size looked at in a different way.

Subject Keywords

Keyword	Value
Gibbs_Energy	-1379.863389
inchi	InChI=1S/C10F10/c11-1-2(12)4(14)6(16)8(18)10(20)9(19)7(17)5(15)3(1)13/b2-1-,3-1-,4-2-,5-3-,6-4+,7-5+,8-6-,9-7-,10-8-,10-9-
inchikey	OWEXBLCSMXZGKA-VZWRKJNISA-N

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