DOI: 10.14469/hpc/4927 Metadata

Created: 2019-01-03 08:54

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	662	chemical/x-gaussian-input	Gaussian input file
gaussian.log	132KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	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	-154.711076
inchi	InChI=1S/C4H4/c1-2-4-3-1/h1-4H
inchikey	HWEQKSVYKBUIIK-UHFFFAOYSA-N

Edit