DOI: 10.14469/hpc/7575 Metadata

Created: 2020-11-24 08:56

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	754	chemical/x-gaussian-input	Gaussian input file
gaussian.log	986KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	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	-1751.132626
inchi	InChI=1S/CN2.3CO.Fe/c1-3-2;3*1-2;
inchikey	QJJRRPWHNISONW-UHFFFAOYSA-N

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