DOI: 10.14469/hpc/8454 Metadata

Created: 2021-07-17 11:18

Last modified: 2021-11-28 10:14

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	555	chemical/x-gaussian-input	Gaussian input file
gaussian.log	76KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	757	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/9855	Reference (CFCl3) in solvents

Subject Keywords

Keyword	Value
Gibbs_Energy	-1518.535184
inchi	InChI=1S/CCl3F/c2-1(3,4)5
inchikey	CYRMSUTZVYGINF-UHFFFAOYSA-N

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