DOI: 10.14469/hpc/7196 Metadata

Created: 2020-05-17 16:54

Last modified: 2020-05-18 11:20

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	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	996	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
inchi	InChI=1S/C2I.CH3/c1-2-3;/h;1H3
inchi	InChI=1S/C3H4I/c1-3-4-2/h4H,2H3
inchi	InChI=1S/C2I.CH3/c1-2-3;/h;1H3
inchikey	HDSHUFULUIEYLF-UHFFFAOYSA-N
inchikey	UUPZFIIDWRSWKB-UHFFFAOYSA-N
inchikey	HDSHUFULUIEYLF-UHFFFAOYSA-N

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