DOI: 10.14469/hpc/5623 Metadata

Created: 2019-05-10 14:03

Last modified: 2020-05-18 07:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	792	chemical/x-gaussian-input	Gaussian input file
gaussian.log	45KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	99KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	221	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
H-svp.log	16KB	chemical/x-gaussian-log	wB97XD/Def2-svp, E = -0.501896617511

Member of collection / collaboration

DOI	Description
10.14469/hpc/2097	Error

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/5626	See energies for HCCH

Subject Keywords

Keyword	Value
inchi	InChI=1S/H
inchikey	YZCKVEUIGOORGS-UHFFFAOYSA-N

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