DOI: 10.14469/hpc/3140 Metadata

Created: 2017-10-01 12:21

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	497KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	66MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
R-195-1747.158753.log	267KB	chemical/x-gaussian-log	Reactant thermodynamics at 195K
T-195-1747.133587=15.8.log	267KB	chemical/x-gaussian-log	Transition state thermodynamics at 195K

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchikey	GCWYLOOHOHAETC-IXIVYSSISA-N

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