DOI: 10.14469/hpc/8206 Metadata

Created: 2021-05-13 09:26

Last modified: 2021-05-14 09:24

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	273KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	887KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Co_mo23.xyz	380	chemical/x-xyz	XYZ coordinate files
Co_mo26.xyz	380	chemical/x-xyz	XYZ coordinate files
Co_mo24.xyz	380	chemical/x-xyz	XYZ coordinate files
Co_mo22.xyz	380	chemical/x-xyz	XYZ coordinate files
Co_mo14.xyz	380	chemical/x-xyz	XYZ coordinate files
Co_mo23.jvxl	21KB	chemical/x-jvxl	JVXL NBO isosurface files
Co_mo26.jvxl	8KB	chemical/x-jvxl	JVXL NBO isosurface files
Co_mo24.jvxl	5KB	chemical/x-jvxl	JVXL NBO isosurface files
Co_mo23s.xyz	380	chemical/x-xyz	JVXL NBO isosurface files
Co_mo22.jvxl	7KB	chemical/x-jvxl	JVXL NBO isosurface files
Co_mo14.jvxl	5KB	chemical/x-jvxl	JVXL NBO isosurface files

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/8219	Fe(+)C trigonal
References	10.14469/hpc/8220	Fe(-)C trigonal
References	10.14469/hpc/8221	Ni(+)C trigonal

Subject Keywords

Keyword	Value
Gibbs_Energy	-1536.382022
inchi	InChI=1S/C3H3.C.Co/c1-3-2;;/h1-3H;;
inchikey	OLKMITNYVLKXTK-UHFFFAOYSA-N

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