DOI: 10.14469/hpc/7548 Metadata

Created: 2020-11-09 15:19

Last modified: 2020-12-31 10:50

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	289KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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/7537	A new example of a quadruple bond from carbon - to Fe.

Subject Keywords

Keyword	Value
Gibbs_Energy	-3283.214361
inchi	InChI=1S/C2.6CO.2Fe/c7*1-2;;
inchikey	BYJQMGWBIKCHJU-UHFFFAOYSA-N

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