DOI: 10.14469/hpc/4920 Metadata

Created: 2019-01-02 07:33

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	821KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	52MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	application/xml	Optimised geometry
wavefunction.wfn	2MB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4924	Dispersion-induced triplet aromatisation?

Subject Keywords

Keyword	Value
Gibbs_Energy	-783.631619
inchi	InChI=1S/C20H36/c1-17(2,3)13-14(18(4,5)6)16(20(10,11)12)15(13)19(7,8)9/h1-12H3
inchikey	PLWXREMVJPOMRV-UHFFFAOYSA-N

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