NNCFe(CO)3 C3v

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

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/7537 A new example of a quadruple bond from carbon - to Fe.

Subject Keywords

KeywordValue
Gibbs_Energy -1751.132626
inchi InChI=1S/CN2.3CO.Fe/c1-3-2;3*1-2;
inchikey QJJRRPWHNISONW-UHFFFAOYSA-N

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