DOI: 10.14469/hpc/1058 Metadata

Created: 2016-07-22 11:19

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H21B2N3O2/c1-7(13)14-9(3,11-5)12(6)8(2)10-4/h10-11,13H,1-6H3
inchi	InChI=1S/C5H17B2N3.C2H4O2/c1-6(8-3)10(5)7(2)9-4;1-2(3)4/h8-9H,1-5H3;1H3,(H,3,4)
inchikey	RELGHLCGSUAYEU-UHFFFAOYSA-N
inchikey	ZPULPMFFHUPROO-UHFFFAOYSA-N

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