DOI: 10.14469/hpc/1948 Metadata

Created: 2016-11-26 08:24

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1854	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/3291	Other half of IRC

Subject Keywords

Keyword	Value
inchikey	OZCKTIDEZBPBGM-UHFFFAOYSA-N

Edit