DOI: 10.14469/hpc/3736 Metadata

Created: 2018-02-26 14:20

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	702KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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/C10H14BNO4/c1-8(2)4-5-11-12(3,6-9(13)15-11)7-10(14)16-11/h4-5H,1,6-7H2,2-3H3/b5-4+
inchi	InChI=1S/C10H14BNO4/c1-8(2)4-5-11-15-9(13)6-12(3)7-10(14)16-11/h4-5H,1,6-7H2,2-3H3/b5-4+
inchi	InChI=1S/C10H14BNO4/c1-8(2)4-5-11-12(3,6-9(13)15-11)7-10(14)16-11/h4-5H,1,6-7H2,2-3H3/b5-4+
inchikey	LUSYENYYCVGTDU-SNAWJCMRSA-N
inchikey	XGRAMOKQRXHMSP-SNAWJCMRSA-N
inchikey	LUSYENYYCVGTDU-SNAWJCMRSA-N

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