DOI: 10.14469/hpc/3199 Metadata

Created: 2017-10-22 17:40

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	26MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	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/C15H16BNO4/c1-17-21-16(13-10-6-3-7-11-13)19-14(15(18)20-16)12-8-4-2-5-9-12/h2-11,14H,17H2,1H3/t14-/m0/s1
inchikey	ZBGBULVRCFOBIT-AWEZNQCLSA-N

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