DOI: 10.14469/hpc/4923 Metadata

Created: 2019-01-03 08:24

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	120KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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/4924	Dispersion-induced triplet aromatisation?

Subject Keywords

Keyword	Value
Gibbs_Energy	-311.980976
inchi	InChI=1S/C8H12/c1-5-6(2)8(4)7(5)3/h1-4H3
inchikey	CIWDWKYVVUPNTA-UHFFFAOYSA-N

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