DOI: 10.14469/hpc/3187 Metadata

Created: 2017-10-16 08:32

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	30MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C17H19BN2O2/c1-2-3-12-19-15-10-6-7-11-16(15)20-17(19)13-8-4-5-9-14(13)18(20,21)22/h4-11,21-22H,2-3,12H2,1H3
inchi	InChI=1S/C17H20BN2O2/c1-2-3-12-19-15-10-6-7-11-16(15)20-17(19)13-8-4-5-9-14(13)18(20,21)22/h4-11,17,21-22H,2-3,12H2,1H3
inchikey	XOGJQKNVROPVIL-UHFFFAOYSA-N
inchikey	YMGRQPXTCBYXHX-UHFFFAOYSA-N

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