DOI: 10.14469/hpc/476 Metadata

Created: 2016-05-08 06:21

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	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
co2-insertion.gif	5MB	image/gif	Intrinsic reaction coordinate animation

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H15BN2.CO2/c1-6(7(2)3)8(4)5;2-1-3/h1-5H3;
inchikey	MBWLWAUYWMHYFE-UHFFFAOYSA-N

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