DOI: 10.14469/hpc/7653 Metadata

Created: 2020-12-12 15:43

Last modified: 2020-12-12 16:00

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	87KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-536.817504
inchi	InChI=1S/C5H10P/c1-5-6(2,3)4/h6H,2-4H3
inchikey	ITAKALYBTIFFQT-UHFFFAOYSA-N

Edit