DOI: 10.14469/hpc/7189 Metadata

Created: 2020-05-14 05:59

Last modified: 2020-11-30 06:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	978KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	750	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7185	A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Subject Keywords

Keyword	Value
Gibbs_Energy	-336.969115
inchi	InChI=1S/CH3I/c1-2/h1H3
inchikey	INQOMBQAUSQDDS-UHFFFAOYSA-N

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