DOI: 10.14469/hpc/7918 Metadata

Created: 2021-02-24 17:26

Last modified: 2021-03-02 13:39

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	411KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	497KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	755	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7972	Reaction between Dichloromethane and CC.

Subject Keywords

Keyword	Value
Gibbs_Energy	-958.192516
inchi	InChI=1S/CH2Cl2/c2-1-3/h1H2
inchikey	YMWUJEATGCHHMB-UHFFFAOYSA-N

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